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_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 11:38:21 -173.397841 0.713770 BFGS: 1 11:38:21 -173.419188 0.683300 BFGS: 2 11:38:21 -173.503838 0.602429 BFGS: 3 11:38:21 -173.575220 0.544630 BFGS: 4 11:38:21 -173.639992 0.564634 BFGS: 5 11:38:21 -173.699074 0.597710 BFGS: 6 11:38:21 -173.751745 0.581202 BFGS: 7 11:38:21 -173.796746 0.524629 BFGS: 8 11:38:21 -173.832660 0.433541 BFGS: 9 11:38:21 -173.858029 0.309541 BFGS: 10 11:38:21 -173.871267 0.146500 BFGS: 11 11:38:21 -173.873010 0.055509 BFGS: 12 11:38:21 -173.873422 0.027336 BFGS: 13 11:38:21 -173.873738 0.020872 BFGS: 14 11:38:21 -173.873771 0.012643 BFGS: 15 11:38:21 -173.873788 0.008557 BFGS: 16 11:38:22 -173.873794 0.007295 BFGS: 17 11:38:22 -173.873798 0.006131 BFGS: 18 11:38:22 -173.873801 0.005279 BFGS: 19 11:38:22 -173.873806 0.004534 BFGS: 20 11:38:22 -173.873812 0.005099 BFGS: 21 11:38:22 -173.873817 0.006125 BFGS: 22 11:38:22 -173.873821 0.004942 BFGS: 23 11:38:22 -173.873826 0.004167 BFGS: 24 11:38:22 -173.873830 0.004425 BFGS: 25 11:38:22 -173.873833 0.003672 BFGS: 26 11:38:22 -173.873834 0.002770 BFGS: 27 11:38:22 -173.873835 0.001050 BFGS: 28 11:38:22 -173.873835 0.000379 BFGS: 29 11:38:22 -173.873835 0.000344 BFGS: 30 11:38:22 -173.873835 0.000214 BFGS: 31 11:38:22 -173.873835 0.000246 BFGS: 32 11:38:22 -173.873835 0.000262 BFGS: 33 11:38:22 -173.873835 0.000169 BFGS: 34 11:38:22 -173.873835 0.000072 BFGS: 35 11:38:22 -173.873835 0.000014 BFGS: 36 11:38:22 -173.873835 0.000004 BFGS: 37 11:38:22 -173.873835 0.000002 BFGS: 38 11:38:22 -173.873835 0.000001 BFGS: 39 11:38:22 -173.873835 0.000001 BFGS: 40 11:38:23 -173.873835 0.000001 BFGS: 41 11:38:23 -173.873835 0.000001 BFGS: 42 11:38:23 -173.873835 0.000001 BFGS: 43 11:38:23 -173.873835 0.000001 BFGS: 44 11:38:23 -173.873835 0.000001 BFGS: 45 11:38:23 -173.873835 0.000001 BFGS: 46 11:38:23 -173.873835 0.000001 BFGS: 47 11:38:23 -173.873835 0.000001 BFGS: 48 11:38:23 -173.873835 0.000001 BFGS: 49 11:38:23 -173.873835 0.000001 BFGS: 50 11:38:23 -173.873835 0.000001 BFGS: 51 11:38:23 -173.873835 0.000001 BFGS: 52 11:38:23 -173.873835 0.000001 BFGS: 53 11:38:23 -173.873835 0.000001 BFGS: 54 11:38:23 -173.873835 0.000001 BFGS: 55 11:38:23 -173.873835 0.000001 BFGS: 56 11:38:23 -173.873835 0.000001 BFGS: 57 11:38:23 -173.873835 0.000001 BFGS: 58 11:38:23 -173.873835 0.000001 BFGS: 59 11:38:23 -173.873835 0.000001 BFGS: 60 11:38:23 -173.873835 0.000001 BFGS: 61 11:38:23 -173.873835 0.000001 BFGS: 62 11:38:23 -173.873835 0.000001 BFGS: 63 11:38:23 -173.873835 0.000001 BFGS: 64 11:38:23 -173.873835 0.000001 BFGS: 65 11:38:23 -173.873835 0.000001 BFGS: 66 11:38:23 -173.873835 0.000001 BFGS: 67 11:38:23 -173.873835 0.000001 BFGS: 68 11:38:23 -173.873835 0.000001 BFGS: 69 11:38:23 -173.873835 0.000001 BFGS: 70 11:38:23 -173.873835 0.000000 BFGS: 71 11:38:23 -173.873835 0.000000 BFGS: 72 11:38:23 -173.873835 0.000000 BFGS: 73 11:38:23 -173.873835 0.000000 BFGS: 74 11:38:23 -173.873835 0.000000 BFGS: 75 11:38:23 -173.873835 0.000000 BFGS: 76 11:38:23 -173.873835 0.000000 BFGS: 77 11:38:23 -173.873835 0.000000 BFGS: 78 11:38:23 -173.873835 0.000000 BFGS: 79 11:38:24 -173.873835 0.000000 BFGS: 80 11:38:24 -173.873835 0.000000 BFGS: 81 11:38:24 -173.873835 0.000000 BFGS: 82 11:38:24 -173.873835 0.000000 BFGS: 83 11:38:24 -173.873835 0.000000 BFGS: 84 11:38:24 -173.873835 0.000000 BFGS: 85 11:38:24 -173.873835 0.000000 BFGS: 86 11:38:24 -173.873835 0.000000 BFGS: 87 11:38:24 -173.873835 0.000000 BFGS: 88 11:38:24 -173.873835 0.000000 BFGS: 89 11:38:24 -173.873835 0.000000 BFGS: 90 11:38:24 -173.873835 0.000000 BFGS: 91 11:38:24 -173.873835 0.000000 BFGS: 92 11:38:24 -173.873835 0.000000 BFGS: 93 11:38:24 -173.873835 0.000000 BFGS: 94 11:38:24 -173.873835 0.000000 BFGS: 95 11:38:24 -173.873835 0.000000 BFGS: 96 11:38:24 -173.873835 0.000000 BFGS: 97 11:38:24 -173.873835 0.000000 BFGS: 98 11:38:24 -173.873835 0.000000 BFGS: 99 11:38:24 -173.873835 0.000000 BFGS: 100 11:38:24 -173.873835 0.000000 BFGS: 101 11:38:24 -173.873835 0.000000 BFGS: 102 11:38:24 -173.873835 0.000000 BFGS: 103 11:38:24 -173.873835 0.000000 BFGS: 104 11:38:24 -173.873835 0.000000 BFGS: 105 11:38:24 -173.873835 0.000000 BFGS: 106 11:38:24 -173.873835 0.000000 BFGS: 107 11:38:24 -173.873835 0.000000 BFGS: 108 11:38:24 -173.873835 0.000000 BFGS: 109 11:38:24 -173.873835 0.000000 BFGS: 110 11:38:24 -173.873835 0.000000 BFGS: 111 11:38:24 -173.873835 0.000000 BFGS: 112 11:38:24 -173.873835 0.000000 BFGS: 113 11:38:24 -173.873835 0.000000 BFGS: 114 11:38:24 -173.873835 0.000000 BFGS: 115 11:38:24 -173.873835 0.000000 BFGS: 116 11:38:24 -173.873835 0.000000 BFGS: 117 11:38:24 -173.873835 0.000000 BFGS: 118 11:38:24 -173.873835 0.000000 BFGS: 119 11:38:24 -173.873835 0.000000 BFGS: 120 11:38:24 -173.873835 0.000000 BFGS: 121 11:38:24 -173.873835 0.000000 BFGS: 122 11:38:24 -173.873835 0.000000 BFGS: 123 11:38:24 -173.873835 0.000000 BFGS: 124 11:38:24 -173.873835 0.000000 BFGS: 125 11:38:24 -173.873835 0.000000 BFGS: 126 11:38:24 -173.873835 0.000000 BFGS: 127 11:38:24 -173.873835 0.000000 BFGS: 128 11:38:24 -173.873835 0.000000 BFGS: 129 11:38:24 -173.873835 0.000000 BFGS: 130 11:38:24 -173.873835 0.000000 BFGS: 131 11:38:24 -173.873835 0.000000 BFGS: 132 11:38:24 -173.873835 0.000000 BFGS: 133 11:38:24 -173.873835 0.000000 BFGS: 134 11:38:24 -173.873835 0.000000 BFGS: 135 11:38:24 -173.873835 0.000000 BFGS: 136 11:38:24 -173.873835 0.000000 BFGS: 137 11:38:24 -173.873835 0.000000 BFGS: 138 11:38:24 -173.873835 0.000000 BFGS: 139 11:38:24 -173.873835 0.000000 BFGS: 140 11:38:24 -173.873835 0.000000 BFGS: 141 11:38:24 -173.873835 0.000000 BFGS: 142 11:38:24 -173.873835 0.000000 BFGS: 143 11:38:24 -173.873835 0.000000 BFGS: 144 11:38:24 -173.873835 0.000000 BFGS: 145 11:38:24 -173.873835 0.000000 BFGS: 146 11:38:24 -173.873835 0.000000 BFGS: 147 11:38:24 -173.873835 0.000000 BFGS: 148 11:38:24 -173.873835 0.000000 BFGS: 149 11:38:24 -173.873835 0.000000 BFGS: 150 11:38:24 -173.873835 0.000000 BFGS: 151 11:38:24 -173.873835 0.000000 BFGS: 152 11:38:24 -173.873835 0.000000 BFGS: 153 11:38:24 -173.873835 0.000000 BFGS: 154 11:38:24 -173.873835 0.000000 BFGS: 155 11:38:24 -173.873835 0.000000 BFGS: 156 11:38:24 -173.873835 0.000000 BFGS: 157 11:38:24 -173.873835 0.000000 BFGS: 158 11:38:25 -173.873835 0.000000 BFGS: 159 11:38:25 -173.873835 0.000000 BFGS: 160 11:38:25 -173.873835 0.000000 BFGS: 161 11:38:25 -173.873835 0.000000 BFGS: 162 11:38:25 -173.873835 0.000000 BFGS: 163 11:38:25 -173.873835 0.000000 BFGS: 164 11:38:25 -173.873835 0.000000 BFGS: 165 11:38:25 -173.873835 0.000000 BFGS: 166 11:38:25 -173.873835 0.000000 BFGS: 167 11:38:25 -173.873835 0.000000 BFGS: 168 11:38:25 -173.873835 0.000000 BFGS: 169 11:38:25 -173.873835 0.000000 BFGS: 170 11:38:25 -173.873835 0.000000 BFGS: 171 11:38:25 -173.873835 0.000000 BFGS: 172 11:38:25 -173.873835 0.000000 BFGS: 173 11:38:25 -173.873835 0.000000 BFGS: 174 11:38:25 -173.873835 0.000000 BFGS: 175 11:38:25 -173.873835 0.000000 BFGS: 176 11:38:25 -173.873835 0.000000 BFGS: 177 11:38:25 -173.873835 0.000000 BFGS: 178 11:38:25 -173.873835 0.000000 BFGS: 179 11:38:25 -173.873835 0.000000 BFGS: 180 11:38:25 -173.873835 0.000000 BFGS: 181 11:38:25 -173.873835 0.000000 BFGS: 182 11:38:25 -173.873835 0.000000 BFGS: 183 11:38:25 -173.873835 0.000000 BFGS: 184 11:38:25 -173.873835 0.000000 BFGS: 185 11:38:25 -173.873835 0.000000 BFGS: 186 11:38:25 -173.873835 0.000000 BFGS: 187 11:38:25 -173.873835 0.000000 BFGS: 188 11:38:25 -173.873835 0.000000 BFGS: 189 11:38:25 -173.873835 0.000000 BFGS: 190 11:38:25 -173.873835 0.000000 BFGS: 191 11:38:25 -173.873835 0.000000 BFGS: 192 11:38:25 -173.873835 0.000000 BFGS: 193 11:38:25 -173.873835 0.000000 BFGS: 194 11:38:25 -173.873835 0.000000 BFGS: 195 11:38:25 -173.873835 0.000000 BFGS: 196 11:38:25 -173.873835 0.000000 BFGS: 197 11:38:25 -173.873835 0.000000 BFGS: 198 11:38:25 -173.873835 0.000000 BFGS: 199 11:38:25 -173.873835 0.000000 BFGS: 200 11:38:25 -173.873835 0.000000 BFGS: 201 11:38:25 -173.873835 0.000000 BFGS: 202 11:38:25 -173.873835 0.000000 BFGS: 203 11:38:25 -173.873835 0.000000 BFGS: 204 11:38:25 -173.873835 0.000000 BFGS: 205 11:38:25 -173.873835 0.000000 BFGS: 206 11:38:25 -173.873835 0.000000 BFGS: 207 11:38:25 -173.873835 0.000000 BFGS: 208 11:38:25 -173.873835 0.000000 BFGS: 209 11:38:25 -173.873835 0.000000 BFGS: 210 11:38:25 -173.873835 0.000000 BFGS: 211 11:38:25 -173.873835 0.000000 BFGS: 212 11:38:25 -173.873835 0.000000 BFGS: 213 11:38:25 -173.873835 0.000000 BFGS: 214 11:38:25 -173.873835 0.000000 BFGS: 215 11:38:25 -173.873835 0.000000 BFGS: 216 11:38:25 -173.873835 0.000000 BFGS: 217 11:38:25 -173.873835 0.000000 BFGS: 218 11:38:25 -173.873835 0.000000 BFGS: 219 11:38:25 -173.873835 0.000000 BFGS: 220 11:38:25 -173.873835 0.000000 BFGS: 221 11:38:25 -173.873835 0.000000 BFGS: 222 11:38:25 -173.873835 0.000000 BFGS: 223 11:38:25 -173.873835 0.000000 BFGS: 224 11:38:25 -173.873835 0.000000 BFGS: 225 11:38:25 -173.873835 0.000000 BFGS: 226 11:38:25 -173.873835 0.000000 BFGS: 227 11:38:25 -173.873835 0.000000 BFGS: 228 11:38:25 -173.873835 0.000000 BFGS: 229 11:38:25 -173.873835 0.000000 BFGS: 230 11:38:25 -173.873835 0.000000 BFGS: 231 11:38:25 -173.873835 0.000000 BFGS: 232 11:38:25 -173.873835 0.000000 BFGS: 233 11:38:25 -173.873835 0.000000 BFGS: 234 11:38:25 -173.873835 0.000000 BFGS: 235 11:38:25 -173.873835 0.000000 BFGS: 236 11:38:25 -173.873835 0.000000 BFGS: 237 11:38:25 -173.873835 0.000000 BFGS: 238 11:38:25 -173.873835 0.000000 BFGS: 239 11:38:25 -173.873835 0.000000 BFGS: 240 11:38:25 -173.873835 0.000000 BFGS: 241 11:38:25 -173.873835 0.000000 BFGS: 242 11:38:25 -173.873835 0.000000 BFGS: 243 11:38:25 -173.873835 0.000000 BFGS: 244 11:38:25 -173.873835 0.000000 BFGS: 245 11:38:25 -173.873835 0.000000 BFGS: 246 11:38:25 -173.873835 0.000000 BFGS: 247 11:38:25 -173.873835 0.000000 BFGS: 248 11:38:25 -173.873835 0.000000 BFGS: 249 11:38:25 -173.873835 0.000000 BFGS: 250 11:38:25 -173.873835 0.000000 BFGS: 251 11:38:25 -173.873835 0.000000 BFGS: 252 11:38:25 -173.873835 0.000000 BFGS: 253 11:38:25 -173.873835 0.000000 BFGS: 254 11:38:25 -173.873835 0.000000 BFGS: 255 11:38:25 -173.873835 0.000000 BFGS: 256 11:38:25 -173.873835 0.000000 BFGS: 257 11:38:26 -173.873835 0.000000 BFGS: 258 11:38:26 -173.873835 0.000000 BFGS: 259 11:38:26 -173.873835 0.000000 BFGS: 260 11:38:26 -173.873835 0.000000 BFGS: 261 11:38:26 -173.873835 0.000000 BFGS: 262 11:38:26 -173.873835 0.000000 BFGS: 263 11:38:26 -173.873835 0.000000 BFGS: 264 11:38:26 -173.873835 0.000000 BFGS: 265 11:38:26 -173.873835 0.000000 BFGS: 266 11:38:26 -173.873835 0.000000 BFGS: 267 11:38:26 -173.873835 0.000000 BFGS: 268 11:38:26 -173.873835 0.000000 BFGS: 269 11:38:26 -173.873835 0.000000 BFGS: 270 11:38:26 -173.873835 0.000000 BFGS: 271 11:38:26 -173.873835 0.000000 BFGS: 272 11:38:26 -173.873835 0.000000 BFGS: 273 11:38:26 -173.873835 0.000000 BFGS: 274 11:38:26 -173.873835 0.000000 BFGS: 275 11:38:26 -173.873835 0.000000 BFGS: 276 11:38:26 -173.873835 0.000000 BFGS: 277 11:38:26 -173.873835 0.000000 BFGS: 278 11:38:26 -173.873835 0.000000 BFGS: 279 11:38:26 -173.873835 0.000000 BFGS: 280 11:38:26 -173.873835 0.000000 BFGS: 281 11:38:26 -173.873835 0.000000 BFGS: 282 11:38:26 -173.873835 0.000000 BFGS: 283 11:38:26 -173.873835 0.000000 BFGS: 284 11:38:26 -173.873835 0.000000 BFGS: 285 11:38:26 -173.873835 0.000000 BFGS: 286 11:38:26 -173.873835 0.000000 BFGS: 287 11:38:26 -173.873835 0.000000 BFGS: 288 11:38:26 -173.873835 0.000000 BFGS: 289 11:38:26 -173.873835 0.000000 BFGS: 290 11:38:26 -173.873835 0.000000 BFGS: 291 11:38:26 -173.873835 0.000000 BFGS: 292 11:38:26 -173.873835 0.000000 BFGS: 293 11:38:26 -173.873835 0.000000 BFGS: 294 11:38:26 -173.873835 0.000000 BFGS: 295 11:38:26 -173.873835 0.000000 BFGS: 296 11:38:26 -173.873835 0.000000 BFGS: 297 11:38:26 -173.873835 0.000000 BFGS: 298 11:38:26 -173.873835 0.000000 BFGS: 299 11:38:26 -173.873835 0.000000 BFGS: 300 11:38:26 -173.873835 0.000000 BFGS: 301 11:38:26 -173.873835 0.000000 BFGS: 302 11:38:26 -173.873835 0.000000 BFGS: 303 11:38:26 -173.873835 0.000000 BFGS: 304 11:38:26 -173.873835 0.000000 BFGS: 305 11:38:26 -173.873835 0.000000 BFGS: 306 11:38:26 -173.873835 0.000000 Minimization converged after 306 steps. Maximum force component: 1.0138549402793906e-08 eV/Angstrom Maximum stress component: 1.2256087063164875e-10 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 = [[2.03281697e-42 0.00000000e+00 1.25000001e-01] [0.00000000e+00 4.10325895e-35 3.39285715e-01] [2.75948303e-36 0.00000000e+00 5.53571429e-01] [1.23396295e-37 0.00000000e+00 9.82142858e-01] [0.00000000e+00 1.84551967e-36 7.67857143e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714294e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714287e-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 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [3.72937125e-37 8.66019730e-37 9.28571429e-01] [6.09737233e-37 0.00000000e+00 7.14285715e-01] [2.26870505e-36 0.00000000e+00 5.00000001e-01] [3.27968090e-36 0.00000000e+00 2.85714287e-01] [2.22306186e-36 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.47690132e-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 6.42857143e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-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([[3.045601032854612, -4.418876995633496e-18, -7.348070174553306e-41], [-1.522800516427306, 2.6375678642442577, 1.6482639295509233e-39], [-8.400531229858151e-40, -2.421638293796378e-39, 34.814119623349015]]) forces = [[ 1.56679179e-49 4.51662270e-49 -6.49321756e-09] [ 9.61022235e-30 -1.10969289e-29 -9.07944135e-09] [-6.56166242e-50 -1.89154383e-49 2.71933398e-09] [ 1.28136298e-29 -1.10969289e-29 2.57286926e-09] [-9.61022235e-30 1.10969289e-29 1.01385494e-08] [-1.90404189e-49 -5.48882046e-49 7.89087505e-09] [ 2.50266207e-31 -3.54222343e-49 -1.27806238e-10] [ 9.61022235e-30 -1.10969289e-29 -5.85877677e-09] [ 1.51602218e-49 4.37026809e-49 -6.28281425e-09] [ 1.28136298e-29 -1.10969289e-29 8.66732172e-09] [ 1.47282743e-50 4.24574970e-50 -6.10380330e-10] [-1.05440972e-49 -3.03956843e-49 4.36976486e-09] [-7.23239694e-50 -2.08489784e-49 2.99730488e-09] [ 1.95395937e-49 5.63271857e-49 -8.09774683e-09] [-3.90142347e-50 -1.12467131e-49 1.61685755e-09] [ 9.61022235e-30 -1.10969289e-29 9.76019625e-09] [-2.12692562e-50 -6.13133192e-50 8.81456672e-10] [ 3.20340745e-30 -4.14520544e-48 -7.22599551e-09] [-3.20340745e-30 4.92606355e-48 -3.99982937e-09] [-5.14801385e-50 -1.48402847e-49 2.13347900e-09] [ 1.72250091e-49 4.96548854e-49 -7.13851910e-09] [ 1.28136298e-29 -1.10969289e-29 -1.00034204e-08] [-1.45414420e-49 -4.19189119e-49 6.02637486e-09] [-1.28136298e-29 1.10969289e-29 8.82276431e-09] [ 2.06061713e-49 5.94018309e-49 -8.53976605e-09] [ 7.81460755e-50 2.25273288e-49 -3.23858902e-09] [ 1.60170373e-30 -2.51624611e-48 2.76493825e-09] [-1.28712800e-49 -3.71043017e-49 5.33421363e-09]] stress = [8.54379420e-11 8.54379420e-11 1.22560871e-10 2.09465668e-46 7.25899362e-47 2.40118266e-26] energy per atom = -6.209779826423729 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0