element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 12:58:39 -247.792007 0.9717 BFGS: 1 12:58:39 -247.923222 0.6384 BFGS: 2 12:58:39 -248.060940 0.1112 BFGS: 3 12:58:39 -248.062182 0.1134 BFGS: 4 12:58:39 -248.064449 0.1176 BFGS: 5 12:58:39 -248.066947 0.1090 BFGS: 6 12:58:39 -248.069114 0.1105 BFGS: 7 12:58:39 -248.071431 0.1023 BFGS: 8 12:58:39 -248.074069 0.1153 BFGS: 9 12:58:39 -248.077889 0.1535 BFGS: 10 12:58:39 -248.082769 0.1547 BFGS: 11 12:58:39 -248.083905 0.1046 BFGS: 12 12:58:39 -248.085311 0.0888 BFGS: 13 12:58:39 -248.086469 0.0804 BFGS: 14 12:58:39 -248.088008 0.1013 BFGS: 15 12:58:39 -248.089365 0.1253 BFGS: 16 12:58:39 -248.090884 0.0963 BFGS: 17 12:58:39 -248.091742 0.0668 BFGS: 18 12:58:39 -248.090576 0.0652 BFGS: 19 12:58:39 -248.090420 0.0606 BFGS: 20 12:58:39 -248.090900 0.0535 BFGS: 21 12:58:39 -248.091323 0.0450 BFGS: 22 12:58:39 -248.091801 0.0443 BFGS: 23 12:58:39 -248.092582 0.0409 BFGS: 24 12:58:39 -248.093160 0.0237 BFGS: 25 12:58:39 -248.092157 0.0096 BFGS: 26 12:58:39 -248.092169 0.0106 BFGS: 27 12:58:39 -248.092090 0.0112 BFGS: 28 12:58:39 -248.092191 0.0122 BFGS: 29 12:58:39 -248.092599 0.0190 BFGS: 30 12:58:39 -248.093033 0.0266 BFGS: 31 12:58:39 -248.093156 0.0263 BFGS: 32 12:58:39 -248.093568 0.0156 BFGS: 33 12:58:39 -248.093660 0.0100 BFGS: 34 12:58:39 -248.093674 0.0071 BFGS: 35 12:58:39 -248.093686 0.0078 BFGS: 36 12:58:39 -248.093719 0.0074 BFGS: 37 12:58:39 -248.093734 0.0040 BFGS: 38 12:58:39 -248.093739 0.0036 BFGS: 39 12:58:39 -248.093738 0.0038 BFGS: 40 12:58:39 -248.093737 0.0038 BFGS: 41 12:58:39 -248.093733 0.0036 BFGS: 42 12:58:39 -248.093668 0.0032 BFGS: 43 12:58:39 -248.093743 0.0027 BFGS: 44 12:58:39 -248.093747 0.0036 BFGS: 45 12:58:39 -248.093759 0.0049 BFGS: 46 12:58:39 -248.093756 0.0052 BFGS: 47 12:58:39 -248.093775 0.0036 BFGS: 48 12:58:39 -248.093783 0.0011 BFGS: 49 12:58:39 -248.093783 0.0011 BFGS: 50 12:58:39 -248.093787 0.0012 BFGS: 51 12:58:39 -248.093784 0.0012 BFGS: 52 12:58:39 -248.093784 0.0012 BFGS: 53 12:58:39 -248.093785 0.0011 BFGS: 54 12:58:39 -248.093789 0.0010 BFGS: 55 12:58:39 -248.093792 0.0009 BFGS: 56 12:58:39 -248.093792 0.0004 BFGS: 57 12:58:39 -248.093795 0.0001 BFGS: 58 12:58:39 -248.093793 0.0000 BFGS: 59 12:58:39 -248.093794 0.0000 BFGS: 60 12:58:39 -248.093792 0.0000 BFGS: 61 12:58:39 -248.093794 0.0000 BFGS: 62 12:58:39 -248.093725 0.0000 BFGS: 63 12:58:39 -248.093791 0.0000 BFGS: 64 12:58:39 -248.093794 0.0000 BFGS: 65 12:58:39 -248.093792 0.0000 BFGS: 66 12:58:39 -248.093795 0.0000 BFGS: 67 12:58:39 -248.093794 0.0000 BFGS: 68 12:58:39 -248.093793 0.0000 BFGS: 69 12:58:39 -248.093794 0.0000 BFGS: 70 12:58:39 -248.093794 0.0000 BFGS: 71 12:58:39 -248.093793 0.0000 BFGS: 72 12:58:39 -248.093795 0.0000 BFGS: 73 12:58:39 -248.093794 0.0000 BFGS: 74 12:58:39 -248.093796 0.0000 BFGS: 75 12:58:39 -248.093792 0.0000 BFGS: 76 12:58:39 -248.093794 0.0000 BFGS: 77 12:58:39 -248.093794 0.0000 BFGS: 78 12:58:39 -248.093724 0.0000 BFGS: 79 12:58:39 -248.093797 0.0000 BFGS: 80 12:58:39 -248.093791 0.0000 BFGS: 81 12:58:39 -248.093793 0.0000 BFGS: 82 12:58:39 -248.093794 0.0000 BFGS: 83 12:58:39 -248.093793 0.0000 BFGS: 84 12:58:39 -248.093793 0.0000 BFGS: 85 12:58:39 -248.093793 0.0000 BFGS: 86 12:58:39 -248.093793 0.0000 BFGS: 87 12:58:39 -248.093794 0.0000 BFGS: 88 12:58:39 -248.093793 0.0000 BFGS: 89 12:58:39 -248.093794 0.0000 BFGS: 90 12:58:39 -248.093793 0.0000 BFGS: 91 12:58:39 -248.093793 0.0000 BFGS: 92 12:58:39 -248.093794 0.0000 BFGS: 93 12:58:39 -248.093793 0.0000 BFGS: 94 12:58:39 -248.093794 0.0000 BFGS: 95 12:58:39 -248.093794 0.0000 BFGS: 96 12:58:39 -248.093793 0.0000 BFGS: 97 12:58:39 -248.093794 0.0000 BFGS: 98 12:58:39 -248.093793 0.0000 BFGS: 99 12:58:39 -248.093794 0.0000 BFGS: 100 12:58:39 -248.093794 0.0000 BFGS: 101 12:58:39 -248.093794 0.0000 BFGS: 102 12:58:39 -248.093793 0.0000 BFGS: 103 12:58:39 -248.093723 0.0000 BFGS: 104 12:58:39 -248.093790 0.0000 BFGS: 105 12:58:39 -248.093791 0.0000 BFGS: 106 12:58:39 -248.093793 0.0000 BFGS: 107 12:58:39 -248.093794 0.0000 BFGS: 108 12:58:39 -248.093792 0.0000 BFGS: 109 12:58:39 -248.093793 0.0000 BFGS: 110 12:58:39 -248.093793 0.0000 BFGS: 111 12:58:39 -248.093791 0.0000 BFGS: 112 12:58:39 -248.093796 0.0000 BFGS: 113 12:58:39 -248.093793 0.0000 BFGS: 114 12:58:39 -248.093793 0.0000 BFGS: 115 12:58:39 -248.093793 0.0000 BFGS: 116 12:58:39 -248.093794 0.0000 BFGS: 117 12:58:39 -248.093793 0.0000 BFGS: 118 12:58:39 -248.093792 0.0000 BFGS: 119 12:58:39 -248.093793 0.0000 BFGS: 120 12:58:39 -248.093793 0.0000 BFGS: 121 12:58:39 -248.093793 0.0000 BFGS: 122 12:58:39 -248.093795 0.0000 BFGS: 123 12:58:39 -248.093791 0.0000 BFGS: 124 12:58:39 -248.093793 0.0000 BFGS: 125 12:58:39 -248.093793 0.0000 BFGS: 126 12:58:39 -248.093792 0.0000 BFGS: 127 12:58:39 -248.093793 0.0000 BFGS: 128 12:58:39 -248.093793 0.0000 BFGS: 129 12:58:39 -248.093792 0.0000 BFGS: 130 12:58:39 -248.093793 0.0000 BFGS: 131 12:58:39 -248.093793 0.0000 BFGS: 132 12:58:39 -248.093793 0.0000 BFGS: 133 12:58:39 -248.093792 0.0000 BFGS: 134 12:58:39 -248.093794 0.0000 BFGS: 135 12:58:39 -248.093722 0.0000 BFGS: 136 12:58:39 -248.093790 0.0000 BFGS: 137 12:58:39 -248.093796 0.0000 BFGS: 138 12:58:39 -248.093720 0.0000 BFGS: 139 12:58:39 -248.093791 0.0000 BFGS: 140 12:58:39 -248.093793 0.0000 BFGS: 141 12:58:39 -248.093791 0.0000 BFGS: 142 12:58:39 -248.093791 0.0000 BFGS: 143 12:58:39 -248.093790 0.0000 BFGS: 144 12:58:39 -248.093793 0.0000 BFGS: 145 12:58:39 -248.093796 0.0000 BFGS: 146 12:58:39 -248.093791 0.0000 BFGS: 147 12:58:39 -248.093791 0.0000 BFGS: 148 12:58:39 -248.093793 0.0000 BFGS: 149 12:58:39 -248.093722 0.0000 BFGS: 150 12:58:39 -248.093793 0.0000 BFGS: 151 12:58:39 -248.093790 0.0000 BFGS: 152 12:58:39 -248.093793 0.0000 BFGS: 153 12:58:39 -248.093722 0.0000 BFGS: 154 12:58:39 -248.093793 0.0000 BFGS: 155 12:58:39 -248.093794 0.0000 BFGS: 156 12:58:39 -248.093793 0.0000 BFGS: 157 12:58:40 -248.093794 0.0000 BFGS: 158 12:58:40 -248.093793 0.0000 BFGS: 159 12:58:40 -248.093793 0.0000 BFGS: 160 12:58:40 -248.093793 0.0000 BFGS: 161 12:58:40 -248.093723 0.0000 BFGS: 162 12:58:40 -248.093793 0.0000 BFGS: 163 12:58:40 -248.093793 0.0000 BFGS: 164 12:58:40 -248.093793 0.0000 BFGS: 165 12:58:40 -248.093793 0.0000 BFGS: 166 12:58:40 -248.093794 0.0000 BFGS: 167 12:58:40 -248.093793 0.0000 BFGS: 168 12:58:40 -248.093794 0.0000 BFGS: 169 12:58:40 -248.093794 0.0000 BFGS: 170 12:58:40 -248.093793 0.0000 BFGS: 171 12:58:40 -248.093793 0.0000 BFGS: 172 12:58:40 -248.093793 0.0000 BFGS: 173 12:58:40 -248.093793 0.0000 BFGS: 174 12:58:40 -248.093793 0.0000 BFGS: 175 12:58:40 -248.093793 0.0000 BFGS: 176 12:58:40 -248.093793 0.0000 BFGS: 177 12:58:40 -248.093793 0.0000 BFGS: 178 12:58:40 -248.093793 0.0000 BFGS: 179 12:58:40 -248.093793 0.0000 BFGS: 180 12:58:40 -248.093793 0.0000 BFGS: 181 12:58:40 -248.093794 0.0000 BFGS: 182 12:58:40 -248.093723 0.0000 BFGS: 183 12:58:40 -248.093794 0.0000 BFGS: 184 12:58:40 -248.093794 0.0000 BFGS: 185 12:58:40 -248.093794 0.0000 BFGS: 186 12:58:40 -248.093793 0.0000 BFGS: 187 12:58:40 -248.093793 0.0000 BFGS: 188 12:58:40 -248.093793 0.0000 BFGS: 189 12:58:40 -248.093795 0.0000 BFGS: 190 12:58:40 -248.093793 0.0000 BFGS: 191 12:58:40 -248.093793 0.0000 BFGS: 192 12:58:40 -248.093794 0.0000 BFGS: 193 12:58:40 -248.093794 0.0000 BFGS: 194 12:58:40 -248.093792 0.0000 BFGS: 195 12:58:40 -248.093795 0.0000 BFGS: 196 12:58:40 -248.093792 0.0000 BFGS: 197 12:58:40 -248.093794 0.0000 BFGS: 198 12:58:40 -248.093792 0.0000 BFGS: 199 12:58:40 -248.093793 0.0000 BFGS: 200 12:58:40 -248.093794 0.0000 BFGS: 201 12:58:40 -248.093792 0.0000 BFGS: 202 12:58:40 -248.093794 0.0000 BFGS: 203 12:58:40 -248.093793 0.0000 BFGS: 204 12:58:40 -248.093794 0.0000 BFGS: 205 12:58:40 -248.093793 0.0000 BFGS: 206 12:58:40 -248.093793 0.0000 BFGS: 207 12:58:40 -248.093794 0.0000 BFGS: 208 12:58:40 -248.093791 0.0000 BFGS: 209 12:58:40 -248.093793 0.0000 BFGS: 210 12:58:40 -248.093794 0.0000 BFGS: 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-248.093793 0.0000 BFGS: 238 12:58:40 -248.093792 0.0000 BFGS: 239 12:58:40 -248.093792 0.0000 BFGS: 240 12:58:40 -248.093793 0.0000 BFGS: 241 12:58:40 -248.093794 0.0000 BFGS: 242 12:58:40 -248.093792 0.0000 BFGS: 243 12:58:40 -248.093723 0.0000 BFGS: 244 12:58:40 -248.093792 0.0000 BFGS: 245 12:58:40 -248.093793 0.0000 BFGS: 246 12:58:40 -248.093793 0.0000 BFGS: 247 12:58:40 -248.093793 0.0000 BFGS: 248 12:58:40 -248.093794 0.0000 BFGS: 249 12:58:40 -248.093793 0.0000 BFGS: 250 12:58:40 -248.093794 0.0000 BFGS: 251 12:58:40 -248.093794 0.0000 BFGS: 252 12:58:40 -248.093794 0.0000 BFGS: 253 12:58:40 -248.093792 0.0000 BFGS: 254 12:58:40 -248.093794 0.0000 BFGS: 255 12:58:40 -248.093792 0.0000 BFGS: 256 12:58:40 -248.093794 0.0000 BFGS: 257 12:58:40 -248.093790 0.0000 BFGS: 258 12:58:40 -248.093794 0.0000 BFGS: 259 12:58:40 -248.093794 0.0000 BFGS: 260 12:58:40 -248.093793 0.0000 BFGS: 261 12:58:40 -248.093791 0.0000 BFGS: 262 12:58:40 -248.093794 0.0000 BFGS: 263 12:58:40 -248.093721 0.0000 BFGS: 264 12:58:40 -248.093791 0.0000 BFGS: 265 12:58:40 -248.093792 0.0000 BFGS: 266 12:58:40 -248.093722 0.0000 BFGS: 267 12:58:40 -248.093791 0.0000 BFGS: 268 12:58:40 -248.093792 0.0000 BFGS: 269 12:58:40 -248.093792 0.0000 BFGS: 270 12:58:40 -248.093793 0.0000 BFGS: 271 12:58:40 -248.093792 0.0000 BFGS: 272 12:58:40 -248.093795 0.0000 BFGS: 273 12:58:40 -248.093793 0.0000 BFGS: 274 12:58:40 -248.093793 0.0000 BFGS: 275 12:58:40 -248.093792 0.0000 BFGS: 276 12:58:40 -248.093794 0.0000 BFGS: 277 12:58:40 -248.093792 0.0000 BFGS: 278 12:58:40 -248.093794 0.0000 BFGS: 279 12:58:40 -248.093793 0.0000 BFGS: 280 12:58:40 -248.093794 0.0000 BFGS: 281 12:58:40 -248.093792 0.0000 BFGS: 282 12:58:40 -248.093794 0.0000 BFGS: 283 12:58:40 -248.093793 0.0000 BFGS: 284 12:58:40 -248.093794 0.0000 BFGS: 285 12:58:40 -248.093793 0.0000 BFGS: 286 12:58:40 -248.093794 0.0000 BFGS: 287 12:58:40 -248.093722 0.0000 BFGS: 288 12:58:40 -248.093793 0.0000 BFGS: 289 12:58:40 -248.093793 0.0000 BFGS: 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0.0000 BFGS: 343 12:58:41 -248.093793 0.0000 BFGS: 344 12:58:41 -248.093795 0.0000 BFGS: 345 12:58:41 -248.093794 0.0000 BFGS: 346 12:58:41 -248.093793 0.0000 BFGS: 347 12:58:41 -248.093794 0.0000 BFGS: 348 12:58:41 -248.093794 0.0000 BFGS: 349 12:58:41 -248.093795 0.0000 BFGS: 350 12:58:41 -248.093794 0.0000 BFGS: 351 12:58:41 -248.093794 0.0000 BFGS: 352 12:58:41 -248.093794 0.0000 BFGS: 353 12:58:41 -248.093794 0.0000 BFGS: 354 12:58:41 -248.093794 0.0000 BFGS: 355 12:58:41 -248.093794 0.0000 BFGS: 356 12:58:41 -248.093794 0.0000 BFGS: 357 12:58:41 -248.093794 0.0000 BFGS: 358 12:58:41 -248.093794 0.0000 BFGS: 359 12:58:41 -248.093794 0.0000 BFGS: 360 12:58:41 -248.093795 0.0000 BFGS: 361 12:58:41 -248.093794 0.0000 BFGS: 362 12:58:41 -248.093794 0.0000 BFGS: 363 12:58:41 -248.093793 0.0000 BFGS: 364 12:58:41 -248.093794 0.0000 BFGS: 365 12:58:41 -248.093794 0.0000 BFGS: 366 12:58:41 -248.093794 0.0000 BFGS: 367 12:58:41 -248.093794 0.0000 BFGS: 368 12:58:41 -248.093794 0.0000 BFGS: 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13:02:31 -248.093792 0.0000 BFGS: 9774 13:02:31 -248.093795 0.0000 BFGS: 9775 13:02:31 -248.093792 0.0000 BFGS: 9776 13:02:31 -248.093796 0.0000 BFGS: 9777 13:02:31 -248.093793 0.0000 BFGS: 9778 13:02:31 -248.093795 0.0000 BFGS: 9779 13:02:31 -248.093793 0.0000 BFGS: 9780 13:02:31 -248.093795 0.0000 BFGS: 9781 13:02:31 -248.093792 0.0000 BFGS: 9782 13:02:31 -248.093796 0.0000 BFGS: 9783 13:02:31 -248.093793 0.0000 BFGS: 9784 13:02:31 -248.093795 0.0000 BFGS: 9785 13:02:31 -248.093793 0.0000 BFGS: 9786 13:02:31 -248.093795 0.0000 BFGS: 9787 13:02:31 -248.093723 0.0000 BFGS: 9788 13:02:31 -248.093795 0.0000 BFGS: 9789 13:02:31 -248.093795 0.0000 BFGS: 9790 13:02:31 -248.093793 0.0000 BFGS: 9791 13:02:31 -248.093724 0.0000 BFGS: 9792 13:02:31 -248.093795 0.0000 BFGS: 9793 13:02:31 -248.093794 0.0000 BFGS: 9794 13:02:31 -248.093793 0.0000 BFGS: 9795 13:02:31 -248.093724 0.0000 BFGS: 9796 13:02:31 -248.093723 0.0000 BFGS: 9797 13:02:31 -248.093794 0.0000 BFGS: 9798 13:02:31 -248.093794 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13:02:32 -248.093796 0.0000 BFGS: 9825 13:02:32 -248.093794 0.0000 BFGS: 9826 13:02:32 -248.093725 0.0000 BFGS: 9827 13:02:32 -248.093794 0.0000 BFGS: 9828 13:02:32 -248.093724 0.0000 BFGS: 9829 13:02:32 -248.093793 0.0000 BFGS: 9830 13:02:32 -248.093794 0.0000 BFGS: 9831 13:02:32 -248.093795 0.0000 BFGS: 9832 13:02:32 -248.093792 0.0000 BFGS: 9833 13:02:32 -248.093795 0.0000 BFGS: 9834 13:02:32 -248.093794 0.0000 BFGS: 9835 13:02:32 -248.093794 0.0000 BFGS: 9836 13:02:32 -248.093791 0.0000 BFGS: 9837 13:02:32 -248.093797 0.0000 BFGS: 9838 13:02:32 -248.093791 0.0000 BFGS: 9839 13:02:32 -248.093794 0.0000 BFGS: 9840 13:02:32 -248.093795 0.0000 BFGS: 9841 13:02:32 -248.093793 0.0000 BFGS: 9842 13:02:32 -248.093794 0.0000 BFGS: 9843 13:02:33 -248.093791 0.0000 BFGS: 9844 13:02:33 -248.093796 0.0000 BFGS: 9845 13:02:33 -248.093793 0.0000 BFGS: 9846 13:02:33 -248.093795 0.0000 BFGS: 9847 13:02:33 -248.093791 0.0000 BFGS: 9848 13:02:33 -248.093795 0.0000 BFGS: 9849 13:02:33 -248.093793 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13:02:33 -248.093792 0.0000 BFGS: 9876 13:02:33 -248.093724 0.0000 BFGS: 9877 13:02:33 -248.093794 0.0000 BFGS: 9878 13:02:33 -248.093793 0.0000 BFGS: 9879 13:02:33 -248.093794 0.0000 BFGS: 9880 13:02:34 -248.093791 0.0000 BFGS: 9881 13:02:34 -248.093797 0.0000 BFGS: 9882 13:02:34 -248.093791 0.0000 BFGS: 9883 13:02:34 -248.093795 0.0000 BFGS: 9884 13:02:34 -248.093793 0.0000 BFGS: 9885 13:02:34 -248.093793 0.0000 BFGS: 9886 13:02:34 -248.093795 0.0000 BFGS: 9887 13:02:34 -248.093791 0.0000 BFGS: 9888 13:02:34 -248.093796 0.0000 BFGS: 9889 13:02:34 -248.093790 0.0000 BFGS: 9890 13:02:34 -248.093796 0.0000 BFGS: 9891 13:02:34 -248.093793 0.0000 BFGS: 9892 13:02:34 -248.093795 0.0000 BFGS: 9893 13:02:34 -248.093791 0.0000 BFGS: 9894 13:02:34 -248.093796 0.0000 BFGS: 9895 13:02:34 -248.093793 0.0000 BFGS: 9896 13:02:34 -248.093794 0.0000 BFGS: 9897 13:02:34 -248.093792 0.0000 BFGS: 9898 13:02:34 -248.093795 0.0000 BFGS: 9899 13:02:34 -248.093794 0.0000 BFGS: 9900 13:02:34 -248.093794 0.0000 BFGS: 9901 13:02:34 -248.093795 0.0000 BFGS: 9902 13:02:34 -248.093792 0.0000 BFGS: 9903 13:02:34 -248.093796 0.0000 BFGS: 9904 13:02:34 -248.093794 0.0000 BFGS: 9905 13:02:34 -248.093793 0.0000 BFGS: 9906 13:02:34 -248.093794 0.0000 BFGS: 9907 13:02:34 -248.093795 0.0000 BFGS: 9908 13:02:34 -248.093793 0.0000 BFGS: 9909 13:02:34 -248.093795 0.0000 BFGS: 9910 13:02:34 -248.093791 0.0000 BFGS: 9911 13:02:34 -248.093796 0.0000 BFGS: 9912 13:02:34 -248.093792 0.0000 BFGS: 9913 13:02:34 -248.093796 0.0000 BFGS: 9914 13:02:34 -248.093795 0.0000 BFGS: 9915 13:02:34 -248.093793 0.0000 BFGS: 9916 13:02:35 -248.093796 0.0000 BFGS: 9917 13:02:35 -248.093791 0.0000 BFGS: 9918 13:02:35 -248.093795 0.0000 BFGS: 9919 13:02:35 -248.093795 0.0000 BFGS: 9920 13:02:35 -248.093793 0.0000 BFGS: 9921 13:02:35 -248.093795 0.0000 BFGS: 9922 13:02:35 -248.093795 0.0000 BFGS: 9923 13:02:35 -248.093792 0.0000 BFGS: 9924 13:02:35 -248.093795 0.0000 BFGS: 9925 13:02:35 -248.093791 0.0000 BFGS: 9926 13:02:35 -248.093795 0.0000 BFGS: 9927 13:02:35 -248.093795 0.0000 BFGS: 9928 13:02:35 -248.093793 0.0000 BFGS: 9929 13:02:35 -248.093795 0.0000 BFGS: 9930 13:02:35 -248.093793 0.0000 BFGS: 9931 13:02:35 -248.093795 0.0000 BFGS: 9932 13:02:35 -248.093793 0.0000 BFGS: 9933 13:02:35 -248.093795 0.0000 BFGS: 9934 13:02:35 -248.093793 0.0000 BFGS: 9935 13:02:35 -248.093795 0.0000 BFGS: 9936 13:02:35 -248.093792 0.0000 BFGS: 9937 13:02:35 -248.093795 0.0000 BFGS: 9938 13:02:35 -248.093793 0.0000 BFGS: 9939 13:02:35 -248.093795 0.0000 BFGS: 9940 13:02:35 -248.093793 0.0000 BFGS: 9941 13:02:35 -248.093795 0.0000 BFGS: 9942 13:02:35 -248.093793 0.0000 BFGS: 9943 13:02:35 -248.093725 0.0000 BFGS: 9944 13:02:35 -248.093791 0.0000 BFGS: 9945 13:02:35 -248.093796 0.0000 BFGS: 9946 13:02:35 -248.093792 0.0000 BFGS: 9947 13:02:35 -248.093796 0.0000 BFGS: 9948 13:02:35 -248.093792 0.0000 BFGS: 9949 13:02:35 -248.093795 0.0000 BFGS: 9950 13:02:35 -248.093792 0.0000 BFGS: 9951 13:02:35 -248.093795 0.0000 BFGS: 9952 13:02:35 -248.093792 0.0000 BFGS: 9953 13:02:35 -248.093795 0.0000 BFGS: 9954 13:02:35 -248.093794 0.0000 BFGS: 9955 13:02:35 -248.093793 0.0000 BFGS: 9956 13:02:35 -248.093795 0.0000 BFGS: 9957 13:02:35 -248.093795 0.0000 BFGS: 9958 13:02:35 -248.093792 0.0000 BFGS: 9959 13:02:35 -248.093795 0.0000 BFGS: 9960 13:02:35 -248.093792 0.0000 BFGS: 9961 13:02:35 -248.093795 0.0000 BFGS: 9962 13:02:35 -248.093792 0.0000 BFGS: 9963 13:02:35 -248.093795 0.0000 BFGS: 9964 13:02:35 -248.093792 0.0000 BFGS: 9965 13:02:35 -248.093724 0.0000 BFGS: 9966 13:02:35 -248.093795 0.0000 BFGS: 9967 13:02:35 -248.093794 0.0000 BFGS: 9968 13:02:35 -248.093793 0.0000 BFGS: 9969 13:02:35 -248.093795 0.0000 BFGS: 9970 13:02:35 -248.093792 0.0000 BFGS: 9971 13:02:35 -248.093724 0.0000 BFGS: 9972 13:02:35 -248.093794 0.0000 BFGS: 9973 13:02:35 -248.093793 0.0000 BFGS: 9974 13:02:35 -248.093795 0.0000 BFGS: 9975 13:02:35 -248.093791 0.0000 BFGS: 9976 13:02:35 -248.093795 0.0000 BFGS: 9977 13:02:36 -248.093794 0.0000 BFGS: 9978 13:02:36 -248.093792 0.0000 BFGS: 9979 13:02:36 -248.093794 0.0000 BFGS: 9980 13:02:36 -248.093794 0.0000 BFGS: 9981 13:02:36 -248.093792 0.0000 BFGS: 9982 13:02:36 -248.093795 0.0000 BFGS: 9983 13:02:36 -248.093793 0.0000 BFGS: 9984 13:02:36 -248.093793 0.0000 BFGS: 9985 13:02:36 -248.093795 0.0000 BFGS: 9986 13:02:36 -248.093795 0.0000 BFGS: 9987 13:02:36 -248.093792 0.0000 BFGS: 9988 13:02:36 -248.093795 0.0000 BFGS: 9989 13:02:36 -248.093793 0.0000 BFGS: 9990 13:02:36 -248.093795 0.0000 BFGS: 9991 13:02:36 -248.093793 0.0000 BFGS: 9992 13:02:36 -248.093795 0.0000 BFGS: 9993 13:02:36 -248.093793 0.0000 BFGS: 9994 13:02:36 -248.093795 0.0000 BFGS: 9995 13:02:36 -248.093794 0.0000 BFGS: 9996 13:02:36 -248.093793 0.0000 BFGS: 9997 13:02:36 -248.093795 0.0000 BFGS: 9998 13:02:36 -248.093794 0.0000 BFGS: 9999 13:02:36 -248.093793 0.0000 BFGS: 10000 13:02:36 -248.093795 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6416777859984135e-06 eV/Angstrom Maximum stress component: 5.877276668055528e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.17242527e-01 1.54580791e-01 7.97839473e-01] [5.82757473e-01 1.54580791e-01 2.02160527e-01] [9.17242527e-01 6.54580791e-01 7.97839473e-01] [8.27574729e-02 6.54580791e-01 2.02160527e-01] [6.30446889e-01 7.94193169e-01 8.68826927e-01] [3.69553111e-01 7.94193169e-01 1.31173073e-01] [1.30446889e-01 2.94193169e-01 8.68826927e-01] [8.69553111e-01 2.94193169e-01 1.31173073e-01] [7.86795457e-01 4.59256109e-02 5.35496148e-01] [2.13204543e-01 4.59256109e-02 4.64503852e-01] [2.86795457e-01 5.45925611e-01 5.35496148e-01] [7.13204543e-01 5.45925611e-01 4.64503852e-01] [2.06207820e-16 4.70640342e-01 1.62300104e-16] [5.00000000e-01 9.70640342e-01 1.64192771e-16] [7.36204424e-01 2.62029419e-01 3.33332925e-01] [2.63795576e-01 2.62029419e-01 6.66667075e-01] [2.36204424e-01 7.62029419e-01 3.33332925e-01] [7.63795576e-01 7.62029419e-01 6.66667075e-01]] cellpar = Cell([[8.727033380349356, 2.339173585648037e-19, -0.032968725296772326], [1.3284571317876014e-19, 5.03856574363949, 1.939153824165201e-19], [0.020823386534358924, 2.133628879734377e-19, 5.514936702968473]]) forces = [[ 7.86029609e-07 2.51934284e-07 -4.59105236e-09] [-7.86029609e-07 2.51934284e-07 4.59105236e-09] [ 7.86029609e-07 2.51934284e-07 -4.59105236e-09] [-7.86029609e-07 2.51934284e-07 4.59105236e-09] [-1.64167779e-06 3.32277313e-08 6.93289278e-09] [ 1.64167779e-06 3.32277313e-08 -6.93289278e-09] [-1.64167779e-06 3.32277313e-08 6.93289278e-09] [ 1.64167779e-06 3.32277313e-08 -6.93289278e-09] [ 3.72524373e-07 -2.51757182e-07 4.97177917e-09] [-3.72524373e-07 -2.51757182e-07 -4.97177917e-09] [ 3.72524373e-07 -2.51757182e-07 4.97177917e-09] [-3.72524373e-07 -2.51757182e-07 -4.97177917e-09] [ 1.45626723e-26 5.52332328e-07 2.12571871e-26] [ 1.45626723e-26 5.52332328e-07 2.12571871e-26] [ 6.52556531e-07 -3.09570996e-07 2.19139916e-07] [-6.52556531e-07 -3.09570996e-07 -2.19139916e-07] [ 6.52556531e-07 -3.09570996e-07 2.19139916e-07] [-6.52556531e-07 -3.09570996e-07 -2.19139916e-07]] stress = [-5.87727667e-08 5.60265417e-08 2.01613612e-08 -7.97451211e-30 3.28164322e-10 2.04200762e-27] energy per atom = -13.782988584338737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.