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 11:46:32 -173.397841 0.713770 BFGS: 1 11:46:32 -173.419188 0.683300 BFGS: 2 11:46:32 -173.503838 0.602429 BFGS: 3 11:46:32 -173.575220 0.544630 BFGS: 4 11:46:32 -173.639992 0.564634 BFGS: 5 11:46:32 -173.699074 0.597710 BFGS: 6 11:46:32 -173.751745 0.581202 BFGS: 7 11:46:32 -173.796746 0.524629 BFGS: 8 11:46:32 -173.832660 0.433541 BFGS: 9 11:46:32 -173.858029 0.309541 BFGS: 10 11:46:32 -173.871267 0.146500 BFGS: 11 11:46:32 -173.873010 0.055509 BFGS: 12 11:46:32 -173.873422 0.027336 BFGS: 13 11:46:32 -173.873738 0.020872 BFGS: 14 11:46:32 -173.873771 0.012643 BFGS: 15 11:46:32 -173.873788 0.008557 BFGS: 16 11:46:32 -173.873794 0.007295 BFGS: 17 11:46:32 -173.873798 0.006131 BFGS: 18 11:46:32 -173.873801 0.005279 BFGS: 19 11:46:32 -173.873806 0.004534 BFGS: 20 11:46:32 -173.873812 0.005099 BFGS: 21 11:46:32 -173.873817 0.006125 BFGS: 22 11:46:32 -173.873821 0.004942 BFGS: 23 11:46:32 -173.873826 0.004167 BFGS: 24 11:46:32 -173.873830 0.004425 BFGS: 25 11:46:32 -173.873833 0.003672 BFGS: 26 11:46:32 -173.873834 0.002770 BFGS: 27 11:46:32 -173.873835 0.001050 BFGS: 28 11:46:32 -173.873835 0.000379 BFGS: 29 11:46:32 -173.873835 0.000344 BFGS: 30 11:46:32 -173.873835 0.000214 BFGS: 31 11:46:32 -173.873835 0.000246 BFGS: 32 11:46:33 -173.873835 0.000262 BFGS: 33 11:46:33 -173.873835 0.000169 BFGS: 34 11:46:33 -173.873835 0.000072 BFGS: 35 11:46:33 -173.873835 0.000014 BFGS: 36 11:46:33 -173.873835 0.000004 BFGS: 37 11:46:33 -173.873835 0.000002 BFGS: 38 11:46:33 -173.873835 0.000001 BFGS: 39 11:46:33 -173.873835 0.000001 BFGS: 40 11:46:33 -173.873835 0.000001 BFGS: 41 11:46:33 -173.873835 0.000001 BFGS: 42 11:46:33 -173.873835 0.000001 BFGS: 43 11:46:33 -173.873835 0.000001 BFGS: 44 11:46:33 -173.873835 0.000001 BFGS: 45 11:46:33 -173.873835 0.000001 BFGS: 46 11:46:33 -173.873835 0.000001 BFGS: 47 11:46:33 -173.873835 0.000001 BFGS: 48 11:46:33 -173.873835 0.000001 BFGS: 49 11:46:33 -173.873835 0.000001 BFGS: 50 11:46:33 -173.873835 0.000001 BFGS: 51 11:46:33 -173.873835 0.000001 BFGS: 52 11:46:33 -173.873835 0.000001 BFGS: 53 11:46:33 -173.873835 0.000001 BFGS: 54 11:46:33 -173.873835 0.000001 BFGS: 55 11:46:33 -173.873835 0.000001 BFGS: 56 11:46:33 -173.873835 0.000001 BFGS: 57 11:46:33 -173.873835 0.000001 BFGS: 58 11:46:33 -173.873835 0.000001 BFGS: 59 11:46:33 -173.873835 0.000001 BFGS: 60 11:46:33 -173.873835 0.000001 BFGS: 61 11:46:33 -173.873835 0.000001 BFGS: 62 11:46:33 -173.873835 0.000001 BFGS: 63 11:46:34 -173.873835 0.000001 BFGS: 64 11:46:34 -173.873835 0.000001 BFGS: 65 11:46:34 -173.873835 0.000001 BFGS: 66 11:46:34 -173.873835 0.000001 BFGS: 67 11:46:34 -173.873835 0.000001 BFGS: 68 11:46:34 -173.873835 0.000001 BFGS: 69 11:46:34 -173.873835 0.000001 BFGS: 70 11:46:34 -173.873835 0.000000 BFGS: 71 11:46:34 -173.873835 0.000000 BFGS: 72 11:46:34 -173.873835 0.000000 BFGS: 73 11:46:34 -173.873835 0.000000 BFGS: 74 11:46:34 -173.873835 0.000000 BFGS: 75 11:46:34 -173.873835 0.000000 BFGS: 76 11:46:34 -173.873835 0.000000 BFGS: 77 11:46:34 -173.873835 0.000000 BFGS: 78 11:46:34 -173.873835 0.000000 BFGS: 79 11:46:34 -173.873835 0.000000 BFGS: 80 11:46:34 -173.873835 0.000000 BFGS: 81 11:46:34 -173.873835 0.000000 BFGS: 82 11:46:34 -173.873835 0.000000 BFGS: 83 11:46:34 -173.873835 0.000000 BFGS: 84 11:46:34 -173.873835 0.000000 BFGS: 85 11:46:34 -173.873835 0.000000 BFGS: 86 11:46:34 -173.873835 0.000000 BFGS: 87 11:46:34 -173.873835 0.000000 BFGS: 88 11:46:34 -173.873835 0.000000 BFGS: 89 11:46:34 -173.873835 0.000000 BFGS: 90 11:46:34 -173.873835 0.000000 BFGS: 91 11:46:34 -173.873835 0.000000 BFGS: 92 11:46:34 -173.873835 0.000000 BFGS: 93 11:46:34 -173.873835 0.000000 BFGS: 94 11:46:34 -173.873835 0.000000 BFGS: 95 11:46:35 -173.873835 0.000000 BFGS: 96 11:46:35 -173.873835 0.000000 BFGS: 97 11:46:35 -173.873835 0.000000 BFGS: 98 11:46:35 -173.873835 0.000000 BFGS: 99 11:46:35 -173.873835 0.000000 BFGS: 100 11:46:35 -173.873835 0.000000 BFGS: 101 11:46:35 -173.873835 0.000000 BFGS: 102 11:46:35 -173.873835 0.000000 BFGS: 103 11:46:35 -173.873835 0.000000 BFGS: 104 11:46:35 -173.873835 0.000000 BFGS: 105 11:46:35 -173.873835 0.000000 BFGS: 106 11:46:35 -173.873835 0.000000 BFGS: 107 11:46:35 -173.873835 0.000000 BFGS: 108 11:46:35 -173.873835 0.000000 BFGS: 109 11:46:35 -173.873835 0.000000 BFGS: 110 11:46:35 -173.873835 0.000000 BFGS: 111 11:46:35 -173.873835 0.000000 BFGS: 112 11:46:35 -173.873835 0.000000 BFGS: 113 11:46:35 -173.873835 0.000000 BFGS: 114 11:46:35 -173.873835 0.000000 BFGS: 115 11:46:35 -173.873835 0.000000 BFGS: 116 11:46:35 -173.873835 0.000000 BFGS: 117 11:46:35 -173.873835 0.000000 BFGS: 118 11:46:35 -173.873835 0.000000 BFGS: 119 11:46:35 -173.873835 0.000000 BFGS: 120 11:46:35 -173.873835 0.000000 BFGS: 121 11:46:35 -173.873835 0.000000 BFGS: 122 11:46:35 -173.873835 0.000000 BFGS: 123 11:46:35 -173.873835 0.000000 BFGS: 124 11:46:35 -173.873835 0.000000 BFGS: 125 11:46:35 -173.873835 0.000000 BFGS: 126 11:46:35 -173.873835 0.000000 BFGS: 127 11:46:35 -173.873835 0.000000 BFGS: 128 11:46:35 -173.873835 0.000000 BFGS: 129 11:46:35 -173.873835 0.000000 BFGS: 130 11:46:35 -173.873835 0.000000 BFGS: 131 11:46:35 -173.873835 0.000000 BFGS: 132 11:46:35 -173.873835 0.000000 BFGS: 133 11:46:35 -173.873835 0.000000 BFGS: 134 11:46:35 -173.873835 0.000000 BFGS: 135 11:46:35 -173.873835 0.000000 BFGS: 136 11:46:35 -173.873835 0.000000 BFGS: 137 11:46:35 -173.873835 0.000000 BFGS: 138 11:46:35 -173.873835 0.000000 BFGS: 139 11:46:35 -173.873835 0.000000 BFGS: 140 11:46:35 -173.873835 0.000000 BFGS: 141 11:46:36 -173.873835 0.000000 BFGS: 142 11:46:36 -173.873835 0.000000 BFGS: 143 11:46:36 -173.873835 0.000000 BFGS: 144 11:46:36 -173.873835 0.000000 BFGS: 145 11:46:36 -173.873835 0.000000 BFGS: 146 11:46:36 -173.873835 0.000000 BFGS: 147 11:46:36 -173.873835 0.000000 BFGS: 148 11:46:36 -173.873835 0.000000 BFGS: 149 11:46:36 -173.873835 0.000000 BFGS: 150 11:46:36 -173.873835 0.000000 BFGS: 151 11:46:36 -173.873835 0.000000 BFGS: 152 11:46:36 -173.873835 0.000000 BFGS: 153 11:46:36 -173.873835 0.000000 BFGS: 154 11:46:36 -173.873835 0.000000 BFGS: 155 11:46:36 -173.873835 0.000000 BFGS: 156 11:46:36 -173.873835 0.000000 BFGS: 157 11:46:36 -173.873835 0.000000 BFGS: 158 11:46:36 -173.873835 0.000000 BFGS: 159 11:46:36 -173.873835 0.000000 BFGS: 160 11:46:36 -173.873835 0.000000 BFGS: 161 11:46:36 -173.873835 0.000000 BFGS: 162 11:46:36 -173.873835 0.000000 BFGS: 163 11:46:36 -173.873835 0.000000 BFGS: 164 11:46:36 -173.873835 0.000000 BFGS: 165 11:46:36 -173.873835 0.000000 BFGS: 166 11:46:36 -173.873835 0.000000 BFGS: 167 11:46:36 -173.873835 0.000000 BFGS: 168 11:46:36 -173.873835 0.000000 BFGS: 169 11:46:36 -173.873835 0.000000 BFGS: 170 11:46:36 -173.873835 0.000000 BFGS: 171 11:46:36 -173.873835 0.000000 BFGS: 172 11:46:36 -173.873835 0.000000 BFGS: 173 11:46:36 -173.873835 0.000000 BFGS: 174 11:46:36 -173.873835 0.000000 BFGS: 175 11:46:36 -173.873835 0.000000 BFGS: 176 11:46:36 -173.873835 0.000000 BFGS: 177 11:46:36 -173.873835 0.000000 BFGS: 178 11:46:36 -173.873835 0.000000 BFGS: 179 11:46:36 -173.873835 0.000000 BFGS: 180 11:46:36 -173.873835 0.000000 BFGS: 181 11:46:36 -173.873835 0.000000 BFGS: 182 11:46:36 -173.873835 0.000000 BFGS: 183 11:46:36 -173.873835 0.000000 BFGS: 184 11:46:36 -173.873835 0.000000 BFGS: 185 11:46:36 -173.873835 0.000000 BFGS: 186 11:46:36 -173.873835 0.000000 BFGS: 187 11:46:36 -173.873835 0.000000 BFGS: 188 11:46:36 -173.873835 0.000000 BFGS: 189 11:46:36 -173.873835 0.000000 BFGS: 190 11:46:36 -173.873835 0.000000 BFGS: 191 11:46:36 -173.873835 0.000000 BFGS: 192 11:46:36 -173.873835 0.000000 BFGS: 193 11:46:36 -173.873835 0.000000 BFGS: 194 11:46:36 -173.873835 0.000000 BFGS: 195 11:46:36 -173.873835 0.000000 BFGS: 196 11:46:36 -173.873835 0.000000 BFGS: 197 11:46:36 -173.873835 0.000000 BFGS: 198 11:46:36 -173.873835 0.000000 BFGS: 199 11:46:36 -173.873835 0.000000 BFGS: 200 11:46:36 -173.873835 0.000000 BFGS: 201 11:46:36 -173.873835 0.000000 BFGS: 202 11:46:36 -173.873835 0.000000 BFGS: 203 11:46:36 -173.873835 0.000000 BFGS: 204 11:46:36 -173.873835 0.000000 BFGS: 205 11:46:36 -173.873835 0.000000 BFGS: 206 11:46:36 -173.873835 0.000000 BFGS: 207 11:46:36 -173.873835 0.000000 BFGS: 208 11:46:36 -173.873835 0.000000 BFGS: 209 11:46:36 -173.873835 0.000000 BFGS: 210 11:46:36 -173.873835 0.000000 BFGS: 211 11:46:36 -173.873835 0.000000 BFGS: 212 11:46:36 -173.873835 0.000000 BFGS: 213 11:46:36 -173.873835 0.000000 BFGS: 214 11:46:36 -173.873835 0.000000 BFGS: 215 11:46:36 -173.873835 0.000000 BFGS: 216 11:46:36 -173.873835 0.000000 BFGS: 217 11:46:36 -173.873835 0.000000 BFGS: 218 11:46:36 -173.873835 0.000000 BFGS: 219 11:46:36 -173.873835 0.000000 BFGS: 220 11:46:36 -173.873835 0.000000 BFGS: 221 11:46:36 -173.873835 0.000000 BFGS: 222 11:46:36 -173.873835 0.000000 BFGS: 223 11:46:36 -173.873835 0.000000 BFGS: 224 11:46:36 -173.873835 0.000000 BFGS: 225 11:46:36 -173.873835 0.000000 BFGS: 226 11:46:36 -173.873835 0.000000 BFGS: 227 11:46:36 -173.873835 0.000000 BFGS: 228 11:46:36 -173.873835 0.000000 BFGS: 229 11:46:36 -173.873835 0.000000 BFGS: 230 11:46:36 -173.873835 0.000000 BFGS: 231 11:46:36 -173.873835 0.000000 BFGS: 232 11:46:36 -173.873835 0.000000 BFGS: 233 11:46:36 -173.873835 0.000000 BFGS: 234 11:46:36 -173.873835 0.000000 BFGS: 235 11:46:36 -173.873835 0.000000 BFGS: 236 11:46:36 -173.873835 0.000000 BFGS: 237 11:46:36 -173.873835 0.000000 BFGS: 238 11:46:36 -173.873835 0.000000 BFGS: 239 11:46:36 -173.873835 0.000000 BFGS: 240 11:46:36 -173.873835 0.000000 BFGS: 241 11:46:36 -173.873835 0.000000 BFGS: 242 11:46:36 -173.873835 0.000000 BFGS: 243 11:46:36 -173.873835 0.000000 BFGS: 244 11:46:36 -173.873835 0.000000 BFGS: 245 11:46:36 -173.873835 0.000000 BFGS: 246 11:46:36 -173.873835 0.000000 BFGS: 247 11:46:36 -173.873835 0.000000 BFGS: 248 11:46:36 -173.873835 0.000000 BFGS: 249 11:46:36 -173.873835 0.000000 BFGS: 250 11:46:36 -173.873835 0.000000 BFGS: 251 11:46:36 -173.873835 0.000000 BFGS: 252 11:46:36 -173.873835 0.000000 BFGS: 253 11:46:36 -173.873835 0.000000 BFGS: 254 11:46:36 -173.873835 0.000000 BFGS: 255 11:46:36 -173.873835 0.000000 BFGS: 256 11:46:36 -173.873835 0.000000 BFGS: 257 11:46:36 -173.873835 0.000000 BFGS: 258 11:46:36 -173.873835 0.000000 BFGS: 259 11:46:37 -173.873835 0.000000 BFGS: 260 11:46:37 -173.873835 0.000000 BFGS: 261 11:46:37 -173.873835 0.000000 BFGS: 262 11:46:37 -173.873835 0.000000 BFGS: 263 11:46:37 -173.873835 0.000000 BFGS: 264 11:46:37 -173.873835 0.000000 BFGS: 265 11:46:37 -173.873835 0.000000 BFGS: 266 11:46:37 -173.873835 0.000000 BFGS: 267 11:46:37 -173.873835 0.000000 BFGS: 268 11:46:37 -173.873835 0.000000 BFGS: 269 11:46:37 -173.873835 0.000000 BFGS: 270 11:46:37 -173.873835 0.000000 BFGS: 271 11:46:37 -173.873835 0.000000 BFGS: 272 11:46:37 -173.873835 0.000000 BFGS: 273 11:46:37 -173.873835 0.000000 BFGS: 274 11:46:37 -173.873835 0.000000 BFGS: 275 11:46:37 -173.873835 0.000000 BFGS: 276 11:46:37 -173.873835 0.000000 BFGS: 277 11:46:37 -173.873835 0.000000 BFGS: 278 11:46:37 -173.873835 0.000000 BFGS: 279 11:46:37 -173.873835 0.000000 BFGS: 280 11:46:37 -173.873835 0.000000 BFGS: 281 11:46:37 -173.873835 0.000000 BFGS: 282 11:46:37 -173.873835 0.000000 BFGS: 283 11:46:37 -173.873835 0.000000 BFGS: 284 11:46:37 -173.873835 0.000000 BFGS: 285 11:46:37 -173.873835 0.000000 BFGS: 286 11:46:37 -173.873835 0.000000 BFGS: 287 11:46:37 -173.873835 0.000000 BFGS: 288 11:46:37 -173.873835 0.000000 BFGS: 289 11:46:37 -173.873835 0.000000 BFGS: 290 11:46:37 -173.873835 0.000000 BFGS: 291 11:46:37 -173.873835 0.000000 BFGS: 292 11:46:37 -173.873835 0.000000 BFGS: 293 11:46:37 -173.873835 0.000000 BFGS: 294 11:46:37 -173.873835 0.000000 BFGS: 295 11:46:37 -173.873835 0.000000 BFGS: 296 11:46:37 -173.873835 0.000000 BFGS: 297 11:46:37 -173.873835 0.000000 BFGS: 298 11:46:37 -173.873835 0.000000 BFGS: 299 11:46:37 -173.873835 0.000000 BFGS: 300 11:46:37 -173.873835 0.000000 BFGS: 301 11:46:37 -173.873835 0.000000 BFGS: 302 11:46:37 -173.873835 0.000000 BFGS: 303 11:46:37 -173.873835 0.000000 BFGS: 304 11:46:37 -173.873835 0.000000 BFGS: 305 11:46:37 -173.873835 0.000000 BFGS: 306 11:46:37 -173.873835 0.000000 Minimization converged after 306 steps. Maximum force component: 1.0138596753805905e-08 eV/Angstrom Maximum stress component: 1.2255906671493942e-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 = [[4.40810382e-39 4.11671176e-52 1.25000001e-01] [8.16891580e-35 0.00000000e+00 3.39285715e-01] [1.05326671e-35 0.00000000e+00 5.53571429e-01] [3.99223012e-36 0.00000000e+00 9.82142858e-01] [1.44585518e-36 1.17555175e-37 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] [0.00000000e+00 5.78392295e-36 9.28571429e-01] [3.40723466e-36 0.00000000e+00 7.14285715e-01] [1.30039063e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 2.62534725e-37 2.85714287e-01] [1.17278108e-36 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.47687023e-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([[3.0456010328546137, -4.89350614518318e-18, 1.5151900210298453e-37], [-1.5228005164273068, 2.637567864244256, 2.974547748819015e-37], [1.732284237378835e-36, 3.477791078406354e-36, 34.81411962334899]]) forces = [[-8.00851863e-31 -6.47355175e-46 -6.49317271e-09] [-4.51772727e-46 -9.06993856e-46 -9.07938168e-09] [-1.60170373e-30 2.74236952e-46 2.71946263e-09] [ 1.28016486e-46 2.57010127e-46 2.57277712e-09] [-3.20340745e-30 1.01795226e-45 1.01385968e-08] [ 3.92637328e-46 7.88271674e-46 7.89092379e-09] [ 2.00212966e-30 -1.59708273e-47 -1.27671929e-10] [-1.28136298e-29 1.10969289e-29 -5.85868866e-09] [-3.12626347e-46 -6.27638984e-46 -6.28292447e-09] [-9.61022235e-30 1.10969289e-29 8.66710620e-09] [-8.00851863e-31 -5.96871120e-47 -6.10373599e-10] [ 2.17435473e-46 4.36530641e-46 4.36985133e-09] [ 3.20340745e-30 -2.77423223e-30 2.99730647e-09] [-4.02923923e-46 -8.08923382e-46 -8.09765588e-09] [ 3.00319448e-30 -2.77423223e-30 1.61685992e-09] [-3.20340745e-30 9.80157838e-46 9.76025905e-09] [-2.60276855e-30 2.77423223e-30 8.81348924e-10] [ 9.61022235e-30 -1.10969289e-29 -7.22615602e-09] [ 8.00851863e-31 -4.00856989e-46 -3.99986234e-09] [-3.20340745e-30 2.18263060e-46 2.13337883e-09] [-3.55201523e-46 -7.13114316e-46 -7.13856771e-09] [-4.97745470e-46 -9.99290254e-46 -1.00033066e-08] [ 2.99861542e-46 6.02011941e-46 6.02638722e-09] [ 9.61022235e-30 -1.10969289e-29 8.82266289e-09] [-8.00851863e-31 -8.51804498e-46 -8.53979455e-09] [-1.61142362e-46 -3.23514731e-46 -3.23851557e-09] [ 1.37577473e-46 2.76205082e-46 2.76492651e-09] [ 2.65420467e-46 5.32866901e-46 5.33421693e-09]] stress = [ 8.54389145e-11 8.54389145e-11 1.22559067e-10 -3.95860547e-43 -1.37131501e-43 -1.19357387e-26] energy per atom = -6.209779826423743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0