element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 17:06:40 -232.073248 0.761963 BFGS: 1 17:06:40 -232.143355 0.629137 BFGS: 2 17:06:40 -232.300132 0.085663 BFGS: 3 17:06:40 -232.304714 0.136566 BFGS: 4 17:06:41 -232.305289 0.149282 BFGS: 5 17:06:41 -232.306303 0.182854 BFGS: 6 17:06:41 -232.312426 0.203996 BFGS: 7 17:06:41 -232.320069 0.191870 BFGS: 8 17:06:41 -232.325156 0.186668 BFGS: 9 17:06:41 -232.329157 0.168315 BFGS: 10 17:06:41 -232.331228 0.137321 BFGS: 11 17:06:41 -232.334105 0.092342 BFGS: 12 17:06:41 -232.332577 0.066450 BFGS: 13 17:06:41 -232.330268 0.069895 BFGS: 14 17:06:41 -232.330622 0.077609 BFGS: 15 17:06:41 -232.331000 0.075992 BFGS: 16 17:06:41 -232.332131 0.067536 BFGS: 17 17:06:41 -232.334514 0.051138 BFGS: 18 17:06:41 -232.341729 0.041926 BFGS: 19 17:06:41 -232.344600 0.041577 BFGS: 20 17:06:41 -232.350857 0.040507 BFGS: 21 17:06:41 -232.352546 0.045112 BFGS: 22 17:06:41 -232.353731 0.054566 BFGS: 23 17:06:41 -232.355005 0.060765 BFGS: 24 17:06:41 -232.360574 0.037044 BFGS: 25 17:06:41 -232.359502 0.011359 BFGS: 26 17:06:41 -232.359559 0.061074 BFGS: 27 17:06:41 -232.360747 0.003422 BFGS: 28 17:06:41 -232.360953 0.003437 BFGS: 29 17:06:41 -232.361049 0.012352 BFGS: 30 17:06:41 -232.361137 0.001292 BFGS: 31 17:06:41 -232.361125 0.000446 BFGS: 32 17:06:41 -232.361159 0.000164 BFGS: 33 17:06:41 -232.361158 0.000059 BFGS: 34 17:06:41 -232.361158 0.000025 BFGS: 35 17:06:41 -232.361162 0.000008 BFGS: 36 17:06:41 -232.361149 0.000006 BFGS: 37 17:06:41 -232.361163 0.000005 BFGS: 38 17:06:41 -232.361146 0.000005 BFGS: 39 17:06:41 -232.361146 0.000005 BFGS: 40 17:06:41 -232.361153 0.000003 BFGS: 41 17:06:41 -232.361159 0.000009 BFGS: 42 17:06:41 -232.361146 0.000002 BFGS: 43 17:06:41 -232.361151 0.000002 BFGS: 44 17:06:41 -232.361154 0.000002 BFGS: 45 17:06:41 -232.361157 0.000000 BFGS: 46 17:06:41 -232.361166 0.000008 BFGS: 47 17:06:41 -232.361163 0.000008 BFGS: 48 17:06:41 -232.361154 0.000006 BFGS: 49 17:06:41 -232.361150 0.000004 BFGS: 50 17:06:41 -232.361148 0.000003 BFGS: 51 17:06:41 -232.361145 0.000000 BFGS: 52 17:06:41 -232.361163 0.000016 BFGS: 53 17:06:41 -232.361148 0.000001 BFGS: 54 17:06:41 -232.361149 0.000000 BFGS: 55 17:06:41 -232.361163 0.000015 BFGS: 56 17:06:41 -232.361148 0.000000 BFGS: 57 17:06:42 -232.361150 0.000001 BFGS: 58 17:06:42 -232.361145 0.000001 BFGS: 59 17:06:42 -232.361162 0.000015 BFGS: 60 17:06:42 -232.361167 0.000016 BFGS: 61 17:06:42 -232.361147 0.000000 BFGS: 62 17:06:42 -232.361147 0.000000 BFGS: 63 17:06:42 -232.361140 0.000001 BFGS: 64 17:06:42 -232.361145 0.000000 BFGS: 65 17:06:42 -232.361143 0.000000 BFGS: 66 17:06:42 -232.361144 0.000000 BFGS: 67 17:06:42 -232.361162 0.000015 BFGS: 68 17:06:42 -232.361149 0.000001 BFGS: 69 17:06:42 -232.361155 0.000000 BFGS: 70 17:06:42 -232.361161 0.000000 BFGS: 71 17:06:42 -232.361157 0.000000 BFGS: 72 17:06:42 -232.361163 0.000015 BFGS: 73 17:06:42 -232.361145 0.000001 BFGS: 74 17:06:42 -232.361159 0.000000 BFGS: 75 17:06:42 -232.361158 0.000000 BFGS: 76 17:06:42 -232.361160 0.000000 BFGS: 77 17:06:42 -232.361160 0.000000 BFGS: 78 17:06:42 -232.361170 0.000009 BFGS: 79 17:06:42 -232.361169 0.000009 BFGS: 80 17:06:42 -232.361159 0.000000 BFGS: 81 17:06:42 -232.361159 0.000000 BFGS: 82 17:06:42 -232.361159 0.000000 BFGS: 83 17:06:42 -232.361159 0.000000 BFGS: 84 17:06:42 -232.361159 0.000000 BFGS: 85 17:06:42 -232.361159 0.000000 BFGS: 86 17:06:42 -232.361159 0.000000 BFGS: 87 17:06:42 -232.361169 0.000009 BFGS: 88 17:06:42 -232.361159 0.000000 BFGS: 89 17:06:42 -232.361159 0.000000 BFGS: 90 17:06:42 -232.361159 0.000000 BFGS: 91 17:06:42 -232.361159 0.000000 BFGS: 92 17:06:42 -232.361159 0.000000 BFGS: 93 17:06:42 -232.361169 0.000009 BFGS: 94 17:06:42 -232.361169 0.000009 BFGS: 95 17:06:42 -232.361168 0.000009 BFGS: 96 17:06:42 -232.361176 0.000015 BFGS: 97 17:06:42 -232.361158 0.000000 BFGS: 98 17:06:42 -232.361159 0.000000 BFGS: 99 17:06:42 -232.361169 0.000009 BFGS: 100 17:06:42 -232.361168 0.000009 BFGS: 101 17:06:42 -232.361158 0.000000 BFGS: 102 17:06:42 -232.361168 0.000009 BFGS: 103 17:06:42 -232.361168 0.000008 BFGS: 104 17:06:42 -232.361158 0.000000 BFGS: 105 17:06:42 -232.361158 0.000000 BFGS: 106 17:06:42 -232.361158 0.000000 BFGS: 107 17:06:42 -232.361168 0.000008 BFGS: 108 17:06:42 -232.361167 0.000008 BFGS: 109 17:06:42 -232.361157 0.000000 BFGS: 110 17:06:42 -232.361158 0.000000 BFGS: 111 17:06:42 -232.361157 0.000000 BFGS: 112 17:06:42 -232.361157 0.000000 BFGS: 113 17:06:42 -232.361157 0.000000 BFGS: 114 17:06:42 -232.361157 0.000000 BFGS: 115 17:06:42 -232.361157 0.000000 BFGS: 116 17:06:42 -232.361157 0.000000 BFGS: 117 17:06:42 -232.361157 0.000000 BFGS: 118 17:06:42 -232.361157 0.000000 BFGS: 119 17:06:42 -232.361157 0.000000 BFGS: 120 17:06:42 -232.361157 0.000000 BFGS: 121 17:06:42 -232.361157 0.000000 BFGS: 122 17:06:42 -232.361157 0.000000 BFGS: 123 17:06:42 -232.361157 0.000000 BFGS: 124 17:06:42 -232.361157 0.000000 BFGS: 125 17:06:42 -232.361157 0.000000 BFGS: 126 17:06:42 -232.361157 0.000000 BFGS: 127 17:06:42 -232.361157 0.000000 BFGS: 128 17:06:42 -232.361157 0.000000 BFGS: 129 17:06:42 -232.361157 0.000000 BFGS: 130 17:06:42 -232.361157 0.000000 BFGS: 131 17:06:42 -232.361157 0.000000 BFGS: 132 17:06:42 -232.361167 0.000008 BFGS: 133 17:06:42 -232.361158 0.000000 BFGS: 134 17:06:42 -232.361157 0.000000 BFGS: 135 17:06:42 -232.361157 0.000000 BFGS: 136 17:06:42 -232.361167 0.000008 BFGS: 137 17:06:42 -232.361167 0.000008 BFGS: 138 17:06:42 -232.361157 0.000000 BFGS: 139 17:06:42 -232.361167 0.000008 BFGS: 140 17:06:42 -232.361166 0.000008 BFGS: 141 17:06:42 -232.361157 0.000000 BFGS: 142 17:06:42 -232.361157 0.000000 BFGS: 143 17:06:42 -232.361157 0.000000 BFGS: 144 17:06:42 -232.361157 0.000000 BFGS: 145 17:06:42 -232.361157 0.000000 BFGS: 146 17:06:42 -232.361157 0.000000 BFGS: 147 17:06:42 -232.361157 0.000000 BFGS: 148 17:06:42 -232.361157 0.000000 BFGS: 149 17:06:42 -232.361157 0.000000 BFGS: 150 17:06:42 -232.361157 0.000000 BFGS: 151 17:06:42 -232.361157 0.000000 BFGS: 152 17:06:42 -232.361167 0.000008 BFGS: 153 17:06:42 -232.361157 0.000000 BFGS: 154 17:06:42 -232.361167 0.000008 BFGS: 155 17:06:42 -232.361157 0.000000 BFGS: 156 17:06:42 -232.361157 0.000000 BFGS: 157 17:06:42 -232.361155 0.000001 BFGS: 158 17:06:42 -232.361157 0.000001 BFGS: 159 17:06:42 -232.361156 0.000001 BFGS: 160 17:06:42 -232.361157 0.000000 BFGS: 161 17:06:43 -232.361157 0.000000 BFGS: 162 17:06:43 -232.361157 0.000000 BFGS: 163 17:06:43 -232.361157 0.000000 BFGS: 164 17:06:43 -232.361157 0.000000 BFGS: 165 17:06:43 -232.361157 0.000000 BFGS: 166 17:06:43 -232.361167 0.000008 BFGS: 167 17:06:43 -232.361155 0.000001 BFGS: 168 17:06:43 -232.361166 0.000008 BFGS: 169 17:06:43 -232.361152 0.000001 BFGS: 170 17:06:43 -232.361156 0.000001 BFGS: 171 17:06:43 -232.361156 0.000001 BFGS: 172 17:06:43 -232.361156 0.000001 BFGS: 173 17:06:43 -232.361156 0.000001 BFGS: 174 17:06:43 -232.361156 0.000001 BFGS: 175 17:06:43 -232.361156 0.000001 BFGS: 176 17:06:43 -232.361156 0.000001 BFGS: 177 17:06:43 -232.361156 0.000001 BFGS: 178 17:06:43 -232.361156 0.000001 BFGS: 179 17:06:43 -232.361173 0.000015 BFGS: 180 17:06:43 -232.361156 0.000001 BFGS: 181 17:06:43 -232.361156 0.000001 BFGS: 182 17:06:43 -232.361157 0.000001 BFGS: 183 17:06:43 -232.361156 0.000001 BFGS: 184 17:06:43 -232.361156 0.000001 BFGS: 185 17:06:43 -232.361157 0.000000 BFGS: 186 17:06:43 -232.361166 0.000008 BFGS: 187 17:06:43 -232.361156 0.000001 BFGS: 188 17:06:43 -232.361156 0.000001 BFGS: 189 17:06:43 -232.361157 0.000000 BFGS: 190 17:06:43 -232.361156 0.000001 BFGS: 191 17:06:43 -232.361157 0.000000 BFGS: 192 17:06:43 -232.361166 0.000008 BFGS: 193 17:06:43 -232.361156 0.000001 BFGS: 194 17:06:43 -232.361156 0.000001 BFGS: 195 17:06:43 -232.361156 0.000001 BFGS: 196 17:06:43 -232.361156 0.000001 BFGS: 197 17:06:43 -232.361156 0.000001 BFGS: 198 17:06:43 -232.361154 0.000001 BFGS: 199 17:06:43 -232.361156 0.000001 BFGS: 200 17:06:43 -232.361156 0.000001 BFGS: 201 17:06:43 -232.361166 0.000008 BFGS: 202 17:06:43 -232.361156 0.000001 BFGS: 203 17:06:43 -232.361156 0.000001 BFGS: 204 17:06:43 -232.361156 0.000001 BFGS: 205 17:06:43 -232.361156 0.000001 BFGS: 206 17:06:43 -232.361164 0.000008 BFGS: 207 17:06:43 -232.361166 0.000008 BFGS: 208 17:06:43 -232.361157 0.000001 BFGS: 209 17:06:43 -232.361156 0.000001 BFGS: 210 17:06:43 -232.361157 0.000001 BFGS: 211 17:06:43 -232.361166 0.000008 BFGS: 212 17:06:43 -232.361156 0.000001 BFGS: 213 17:06:43 -232.361157 0.000001 BFGS: 214 17:06:43 -232.361156 0.000001 BFGS: 215 17:06:43 -232.361156 0.000001 BFGS: 216 17:06:43 -232.361154 0.000001 BFGS: 217 17:06:43 -232.361166 0.000008 BFGS: 218 17:06:43 -232.361173 0.000015 BFGS: 219 17:06:43 -232.361156 0.000001 BFGS: 220 17:06:43 -232.361156 0.000001 BFGS: 221 17:06:43 -232.361173 0.000015 BFGS: 222 17:06:43 -232.361173 0.000015 BFGS: 223 17:06:43 -232.361156 0.000001 BFGS: 224 17:06:43 -232.361156 0.000001 BFGS: 225 17:06:43 -232.361164 0.000008 BFGS: 226 17:06:43 -232.361156 0.000001 BFGS: 227 17:06:43 -232.361156 0.000001 BFGS: 228 17:06:43 -232.361156 0.000001 BFGS: 229 17:06:43 -232.361164 0.000008 BFGS: 230 17:06:43 -232.361166 0.000008 BFGS: 231 17:06:43 -232.361152 0.000001 BFGS: 232 17:06:43 -232.361154 0.000001 BFGS: 233 17:06:43 -232.361154 0.000001 BFGS: 234 17:06:43 -232.361156 0.000001 BFGS: 235 17:06:43 -232.361154 0.000001 BFGS: 236 17:06:43 -232.361156 0.000001 BFGS: 237 17:06:43 -232.361156 0.000001 BFGS: 238 17:06:43 -232.361154 0.000001 BFGS: 239 17:06:43 -232.361156 0.000001 BFGS: 240 17:06:43 -232.361156 0.000001 BFGS: 241 17:06:43 -232.361164 0.000008 BFGS: 242 17:06:43 -232.361156 0.000001 BFGS: 243 17:06:43 -232.361156 0.000001 BFGS: 244 17:06:43 -232.361156 0.000001 BFGS: 245 17:06:43 -232.361164 0.000008 BFGS: 246 17:06:43 -232.361156 0.000001 BFGS: 247 17:06:43 -232.361156 0.000001 BFGS: 248 17:06:43 -232.361156 0.000001 BFGS: 249 17:06:43 -232.361156 0.000001 BFGS: 250 17:06:43 -232.361154 0.000001 BFGS: 251 17:06:43 -232.361166 0.000008 BFGS: 252 17:06:43 -232.361156 0.000001 BFGS: 253 17:06:43 -232.361166 0.000008 BFGS: 254 17:06:43 -232.361156 0.000001 BFGS: 255 17:06:43 -232.361164 0.000008 BFGS: 256 17:06:43 -232.361162 0.000008 BFGS: 257 17:06:43 -232.361154 0.000001 BFGS: 258 17:06:43 -232.361154 0.000001 BFGS: 259 17:06:43 -232.361152 0.000001 BFGS: 260 17:06:43 -232.361154 0.000001 BFGS: 261 17:06:43 -232.361154 0.000001 BFGS: 262 17:06:43 -232.361156 0.000001 BFGS: 263 17:06:43 -232.361154 0.000001 BFGS: 264 17:06:43 -232.361152 0.000001 BFGS: 265 17:06:43 -232.361154 0.000001 BFGS: 266 17:06:43 -232.361154 0.000001 BFGS: 267 17:06:43 -232.361156 0.000001 BFGS: 268 17:06:43 -232.361154 0.000001 BFGS: 269 17:06:43 -232.361166 0.000008 BFGS: 270 17:06:43 -232.361162 0.000008 BFGS: 271 17:06:43 -232.361154 0.000001 BFGS: 272 17:06:43 -232.361156 0.000001 BFGS: 273 17:06:43 -232.361154 0.000001 BFGS: 274 17:06:43 -232.361152 0.000001 BFGS: 275 17:06:43 -232.361154 0.000001 BFGS: 276 17:06:43 -232.361164 0.000008 BFGS: 277 17:06:44 -232.361161 0.000008 BFGS: 278 17:06:44 -232.361154 0.000001 BFGS: 279 17:06:44 -232.361154 0.000001 BFGS: 280 17:06:44 -232.361162 0.000008 BFGS: 281 17:06:44 -232.361153 0.000001 BFGS: 282 17:06:44 -232.361150 0.000001 BFGS: 283 17:06:44 -232.361164 0.000008 BFGS: 284 17:06:44 -232.361151 0.000002 BFGS: 285 17:06:44 -232.361153 0.000001 BFGS: 286 17:06:44 -232.361154 0.000001 BFGS: 287 17:06:44 -232.361150 0.000001 BFGS: 288 17:06:44 -232.361154 0.000001 BFGS: 289 17:06:44 -232.361162 0.000008 BFGS: 290 17:06:44 -232.361163 0.000008 BFGS: 291 17:06:44 -232.361152 0.000002 BFGS: 292 17:06:44 -232.361153 0.000001 BFGS: 293 17:06:44 -232.361153 0.000001 BFGS: 294 17:06:44 -232.361154 0.000001 BFGS: 295 17:06:44 -232.361150 0.000001 BFGS: 296 17:06:44 -232.361154 0.000001 BFGS: 297 17:06:44 -232.361150 0.000001 BFGS: 298 17:06:44 -232.361154 0.000001 BFGS: 299 17:06:44 -232.361150 0.000001 BFGS: 300 17:06:44 -232.361154 0.000001 BFGS: 301 17:06:44 -232.361150 0.000001 BFGS: 302 17:06:44 -232.361164 0.000008 BFGS: 303 17:06:44 -232.361161 0.000008 BFGS: 304 17:06:44 -232.361150 0.000001 BFGS: 305 17:06:44 -232.361153 0.000001 BFGS: 306 17:06:44 -232.361150 0.000001 BFGS: 307 17:06:44 -232.361153 0.000001 BFGS: 308 17:06:44 -232.361150 0.000001 BFGS: 309 17:06:44 -232.361154 0.000001 BFGS: 310 17:06:44 -232.361159 0.000007 BFGS: 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336 17:06:44 -232.361153 0.000001 BFGS: 337 17:06:44 -232.361149 0.000001 BFGS: 338 17:06:44 -232.361149 0.000001 BFGS: 339 17:06:45 -232.361153 0.000001 BFGS: 340 17:06:45 -232.361150 0.000001 BFGS: 341 17:06:45 -232.361159 0.000007 BFGS: 342 17:06:45 -232.361149 0.000001 BFGS: 343 17:06:45 -232.361149 0.000001 BFGS: 344 17:06:45 -232.361153 0.000001 BFGS: 345 17:06:45 -232.361149 0.000001 BFGS: 346 17:06:45 -232.361149 0.000001 BFGS: 347 17:06:45 -232.361153 0.000001 BFGS: 348 17:06:45 -232.361150 0.000001 BFGS: 349 17:06:45 -232.361149 0.000001 BFGS: 350 17:06:45 -232.361153 0.000001 BFGS: 351 17:06:45 -232.361150 0.000001 BFGS: 352 17:06:45 -232.361153 0.000001 BFGS: 353 17:06:45 -232.361150 0.000001 BFGS: 354 17:06:45 -232.361150 0.000001 BFGS: 355 17:06:45 -232.361153 0.000001 BFGS: 356 17:06:45 -232.361150 0.000001 BFGS: 357 17:06:45 -232.361153 0.000001 BFGS: 358 17:06:45 -232.361150 0.000001 BFGS: 359 17:06:45 -232.361154 0.000001 BFGS: 360 17:06:45 -232.361150 0.000001 BFGS: 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0.000007 BFGS: 9698 17:09:27 -232.361148 0.000002 BFGS: 9699 17:09:27 -232.361148 0.000002 BFGS: 9700 17:09:27 -232.361147 0.000002 BFGS: 9701 17:09:27 -232.361148 0.000002 BFGS: 9702 17:09:27 -232.361158 0.000007 BFGS: 9703 17:09:27 -232.361148 0.000002 BFGS: 9704 17:09:27 -232.361147 0.000002 BFGS: 9705 17:09:27 -232.361148 0.000002 BFGS: 9706 17:09:27 -232.361147 0.000002 BFGS: 9707 17:09:27 -232.361148 0.000002 BFGS: 9708 17:09:27 -232.361148 0.000002 BFGS: 9709 17:09:27 -232.361147 0.000002 BFGS: 9710 17:09:27 -232.361148 0.000002 BFGS: 9711 17:09:27 -232.361146 0.000002 BFGS: 9712 17:09:27 -232.361148 0.000002 BFGS: 9713 17:09:27 -232.361147 0.000002 BFGS: 9714 17:09:27 -232.361148 0.000002 BFGS: 9715 17:09:27 -232.361157 0.000007 BFGS: 9716 17:09:27 -232.361148 0.000002 BFGS: 9717 17:09:27 -232.361147 0.000002 BFGS: 9718 17:09:27 -232.361158 0.000007 BFGS: 9719 17:09:27 -232.361148 0.000002 BFGS: 9720 17:09:27 -232.361148 0.000002 BFGS: 9721 17:09:27 -232.361147 0.000002 BFGS: 9722 17:09:27 -232.361158 0.000007 BFGS: 9723 17:09:27 -232.361165 0.000013 BFGS: 9724 17:09:27 -232.361150 0.000002 BFGS: 9725 17:09:27 -232.361148 0.000002 BFGS: 9726 17:09:27 -232.361147 0.000002 BFGS: 9727 17:09:27 -232.361157 0.000007 BFGS: 9728 17:09:27 -232.361148 0.000002 BFGS: 9729 17:09:27 -232.361147 0.000002 BFGS: 9730 17:09:27 -232.361148 0.000002 BFGS: 9731 17:09:27 -232.361148 0.000002 BFGS: 9732 17:09:27 -232.361157 0.000007 BFGS: 9733 17:09:27 -232.361148 0.000002 BFGS: 9734 17:09:27 -232.361147 0.000002 BFGS: 9735 17:09:27 -232.361148 0.000002 BFGS: 9736 17:09:27 -232.361147 0.000002 BFGS: 9737 17:09:27 -232.361148 0.000002 BFGS: 9738 17:09:27 -232.361148 0.000002 BFGS: 9739 17:09:27 -232.361147 0.000002 BFGS: 9740 17:09:27 -232.361148 0.000002 BFGS: 9741 17:09:27 -232.361147 0.000002 BFGS: 9742 17:09:27 -232.361158 0.000007 BFGS: 9743 17:09:27 -232.361148 0.000002 BFGS: 9744 17:09:27 -232.361158 0.000007 BFGS: 9745 17:09:27 -232.361157 0.000007 BFGS: 9746 17:09:27 -232.361157 0.000007 BFGS: 9747 17:09:27 -232.361159 0.000007 BFGS: 9748 17:09:27 -232.361148 0.000002 BFGS: 9749 17:09:27 -232.361148 0.000002 BFGS: 9750 17:09:27 -232.361147 0.000002 BFGS: 9751 17:09:27 -232.361147 0.000002 BFGS: 9752 17:09:27 -232.361148 0.000002 BFGS: 9753 17:09:27 -232.361147 0.000002 BFGS: 9754 17:09:27 -232.361148 0.000002 BFGS: 9755 17:09:27 -232.361148 0.000002 BFGS: 9756 17:09:27 -232.361147 0.000002 BFGS: 9757 17:09:27 -232.361148 0.000002 BFGS: 9758 17:09:27 -232.361148 0.000002 BFGS: 9759 17:09:27 -232.361148 0.000002 BFGS: 9760 17:09:28 -232.361147 0.000002 BFGS: 9761 17:09:28 -232.361148 0.000002 BFGS: 9762 17:09:28 -232.361148 0.000002 BFGS: 9763 17:09:28 -232.361157 0.000007 BFGS: 9764 17:09:28 -232.361165 0.000013 BFGS: 9765 17:09:28 -232.361150 0.000002 BFGS: 9766 17:09:28 -232.361148 0.000002 BFGS: 9767 17:09:28 -232.361148 0.000002 BFGS: 9768 17:09:28 -232.361148 0.000002 BFGS: 9769 17:09:28 -232.361157 0.000007 BFGS: 9770 17:09:28 -232.361147 0.000002 BFGS: 9771 17:09:28 -232.361148 0.000002 BFGS: 9772 17:09:28 -232.361157 0.000007 BFGS: 9773 17:09:28 -232.361148 0.000002 BFGS: 9774 17:09:28 -232.361147 0.000002 BFGS: 9775 17:09:28 -232.361148 0.000002 BFGS: 9776 17:09:28 -232.361157 0.000007 BFGS: 9777 17:09:28 -232.361148 0.000002 BFGS: 9778 17:09:28 -232.361148 0.000002 BFGS: 9779 17:09:28 -232.361148 0.000002 BFGS: 9780 17:09:28 -232.361147 0.000002 BFGS: 9781 17:09:28 -232.361148 0.000002 BFGS: 9782 17:09:28 -232.361157 0.000007 BFGS: 9783 17:09:28 -232.361148 0.000002 BFGS: 9784 17:09:28 -232.361148 0.000002 BFGS: 9785 17:09:28 -232.361148 0.000002 BFGS: 9786 17:09:28 -232.361147 0.000002 BFGS: 9787 17:09:28 -232.361148 0.000002 BFGS: 9788 17:09:28 -232.361147 0.000002 BFGS: 9789 17:09:28 -232.361148 0.000002 BFGS: 9790 17:09:28 -232.361148 0.000002 BFGS: 9791 17:09:28 -232.361147 0.000002 BFGS: 9792 17:09:28 -232.361148 0.000002 BFGS: 9793 17:09:28 -232.361147 0.000002 BFGS: 9794 17:09:28 -232.361148 0.000002 BFGS: 9795 17:09:28 -232.361147 0.000002 BFGS: 9796 17:09:28 -232.361146 0.000002 BFGS: 9797 17:09:28 -232.361147 0.000002 BFGS: 9798 17:09:28 -232.361147 0.000002 BFGS: 9799 17:09:28 -232.361147 0.000002 BFGS: 9800 17:09:28 -232.361147 0.000002 BFGS: 9801 17:09:28 -232.361157 0.000007 BFGS: 9802 17:09:28 -232.361147 0.000002 BFGS: 9803 17:09:28 -232.361157 0.000007 BFGS: 9804 17:09:28 -232.361148 0.000002 BFGS: 9805 17:09:28 -232.361165 0.000013 BFGS: 9806 17:09:28 -232.361148 0.000002 BFGS: 9807 17:09:28 -232.361148 0.000002 BFGS: 9808 17:09:28 -232.361147 0.000002 BFGS: 9809 17:09:28 -232.361147 0.000002 BFGS: 9810 17:09:28 -232.361148 0.000002 BFGS: 9811 17:09:28 -232.361147 0.000002 BFGS: 9812 17:09:28 -232.361148 0.000002 BFGS: 9813 17:09:28 -232.361148 0.000002 BFGS: 9814 17:09:28 -232.361147 0.000002 BFGS: 9815 17:09:28 -232.361158 0.000007 BFGS: 9816 17:09:28 -232.361148 0.000002 BFGS: 9817 17:09:28 -232.361148 0.000002 BFGS: 9818 17:09:28 -232.361148 0.000002 BFGS: 9819 17:09:28 -232.361156 0.000007 BFGS: 9820 17:09:28 -232.361167 0.000014 BFGS: 9821 17:09:28 -232.361157 0.000007 BFGS: 9822 17:09:28 -232.361150 0.000002 BFGS: 9823 17:09:28 -232.361148 0.000002 BFGS: 9824 17:09:28 -232.361157 0.000007 BFGS: 9825 17:09:28 -232.361148 0.000002 BFGS: 9826 17:09:28 -232.361165 0.000013 BFGS: 9827 17:09:28 -232.361149 0.000002 BFGS: 9828 17:09:28 -232.361148 0.000002 BFGS: 9829 17:09:28 -232.361147 0.000002 BFGS: 9830 17:09:28 -232.361147 0.000002 BFGS: 9831 17:09:28 -232.361148 0.000002 BFGS: 9832 17:09:28 -232.361148 0.000002 BFGS: 9833 17:09:28 -232.361147 0.000002 BFGS: 9834 17:09:28 -232.361148 0.000002 BFGS: 9835 17:09:28 -232.361147 0.000002 BFGS: 9836 17:09:28 -232.361148 0.000002 BFGS: 9837 17:09:28 -232.361148 0.000002 BFGS: 9838 17:09:28 -232.361147 0.000002 BFGS: 9839 17:09:28 -232.361148 0.000002 BFGS: 9840 17:09:28 -232.361148 0.000002 BFGS: 9841 17:09:28 -232.361148 0.000002 BFGS: 9842 17:09:28 -232.361147 0.000002 BFGS: 9843 17:09:28 -232.361148 0.000002 BFGS: 9844 17:09:28 -232.361158 0.000007 BFGS: 9845 17:09:28 -232.361148 0.000002 BFGS: 9846 17:09:28 -232.361157 0.000007 BFGS: 9847 17:09:28 -232.361148 0.000002 BFGS: 9848 17:09:28 -232.361147 0.000002 BFGS: 9849 17:09:28 -232.361148 0.000002 BFGS: 9850 17:09:28 -232.361147 0.000002 BFGS: 9851 17:09:28 -232.361148 0.000002 BFGS: 9852 17:09:28 -232.361158 0.000007 BFGS: 9853 17:09:28 -232.361148 0.000002 BFGS: 9854 17:09:28 -232.361147 0.000002 BFGS: 9855 17:09:28 -232.361148 0.000002 BFGS: 9856 17:09:29 -232.361157 0.000007 BFGS: 9857 17:09:29 -232.361148 0.000002 BFGS: 9858 17:09:29 -232.361148 0.000002 BFGS: 9859 17:09:29 -232.361148 0.000002 BFGS: 9860 17:09:29 -232.361164 0.000013 BFGS: 9861 17:09:29 -232.361150 0.000002 BFGS: 9862 17:09:29 -232.361157 0.000007 BFGS: 9863 17:09:29 -232.361148 0.000002 BFGS: 9864 17:09:29 -232.361157 0.000007 BFGS: 9865 17:09:29 -232.361148 0.000002 BFGS: 9866 17:09:29 -232.361147 0.000002 BFGS: 9867 17:09:29 -232.361147 0.000002 BFGS: 9868 17:09:29 -232.361148 0.000002 BFGS: 9869 17:09:29 -232.361147 0.000002 BFGS: 9870 17:09:29 -232.361157 0.000007 BFGS: 9871 17:09:29 -232.361157 0.000007 BFGS: 9872 17:09:29 -232.361148 0.000002 BFGS: 9873 17:09:29 -232.361148 0.000002 BFGS: 9874 17:09:29 -232.361147 0.000002 BFGS: 9875 17:09:29 -232.361157 0.000007 BFGS: 9876 17:09:29 -232.361148 0.000002 BFGS: 9877 17:09:29 -232.361148 0.000002 BFGS: 9878 17:09:29 -232.361157 0.000007 BFGS: 9879 17:09:29 -232.361147 0.000002 BFGS: 9880 17:09:29 -232.361147 0.000002 BFGS: 9881 17:09:29 -232.361147 0.000002 BFGS: 9882 17:09:29 -232.361156 0.000007 BFGS: 9883 17:09:29 -232.361147 0.000002 BFGS: 9884 17:09:29 -232.361147 0.000002 BFGS: 9885 17:09:29 -232.361147 0.000002 BFGS: 9886 17:09:29 -232.361147 0.000002 BFGS: 9887 17:09:29 -232.361157 0.000007 BFGS: 9888 17:09:29 -232.361157 0.000007 BFGS: 9889 17:09:29 -232.361147 0.000002 BFGS: 9890 17:09:29 -232.361147 0.000002 BFGS: 9891 17:09:29 -232.361147 0.000002 BFGS: 9892 17:09:29 -232.361164 0.000013 BFGS: 9893 17:09:29 -232.361147 0.000002 BFGS: 9894 17:09:29 -232.361147 0.000002 BFGS: 9895 17:09:29 -232.361147 0.000002 BFGS: 9896 17:09:29 -232.361147 0.000002 BFGS: 9897 17:09:29 -232.361147 0.000002 BFGS: 9898 17:09:29 -232.361147 0.000002 BFGS: 9899 17:09:29 -232.361147 0.000002 BFGS: 9900 17:09:29 -232.361147 0.000002 BFGS: 9901 17:09:29 -232.361148 0.000002 BFGS: 9902 17:09:29 -232.361148 0.000002 BFGS: 9903 17:09:29 -232.361147 0.000002 BFGS: 9904 17:09:29 -232.361148 0.000002 BFGS: 9905 17:09:29 -232.361148 0.000002 BFGS: 9906 17:09:29 -232.361148 0.000002 BFGS: 9907 17:09:29 -232.361157 0.000007 BFGS: 9908 17:09:29 -232.361157 0.000007 BFGS: 9909 17:09:29 -232.361147 0.000002 BFGS: 9910 17:09:29 -232.361148 0.000002 BFGS: 9911 17:09:29 -232.361157 0.000007 BFGS: 9912 17:09:29 -232.361147 0.000002 BFGS: 9913 17:09:29 -232.361147 0.000002 BFGS: 9914 17:09:29 -232.361147 0.000002 BFGS: 9915 17:09:29 -232.361147 0.000002 BFGS: 9916 17:09:29 -232.361147 0.000002 BFGS: 9917 17:09:29 -232.361147 0.000002 BFGS: 9918 17:09:29 -232.361148 0.000002 BFGS: 9919 17:09:29 -232.361157 0.000007 BFGS: 9920 17:09:29 -232.361148 0.000002 BFGS: 9921 17:09:29 -232.361157 0.000007 BFGS: 9922 17:09:29 -232.361147 0.000002 BFGS: 9923 17:09:29 -232.361147 0.000002 BFGS: 9924 17:09:29 -232.361164 0.000013 BFGS: 9925 17:09:29 -232.361147 0.000002 BFGS: 9926 17:09:29 -232.361147 0.000002 BFGS: 9927 17:09:29 -232.361157 0.000007 BFGS: 9928 17:09:29 -232.361157 0.000007 BFGS: 9929 17:09:29 -232.361166 0.000014 BFGS: 9930 17:09:29 -232.361147 0.000002 BFGS: 9931 17:09:29 -232.361147 0.000002 BFGS: 9932 17:09:29 -232.361147 0.000002 BFGS: 9933 17:09:29 -232.361147 0.000002 BFGS: 9934 17:09:29 -232.361157 0.000007 BFGS: 9935 17:09:29 -232.361147 0.000002 BFGS: 9936 17:09:29 -232.361157 0.000007 BFGS: 9937 17:09:29 -232.361147 0.000002 BFGS: 9938 17:09:30 -232.361157 0.000007 BFGS: 9939 17:09:30 -232.361147 0.000002 BFGS: 9940 17:09:30 -232.361147 0.000002 BFGS: 9941 17:09:30 -232.361147 0.000002 BFGS: 9942 17:09:30 -232.361147 0.000002 BFGS: 9943 17:09:30 -232.361147 0.000002 BFGS: 9944 17:09:30 -232.361147 0.000002 BFGS: 9945 17:09:30 -232.361146 0.000002 BFGS: 9946 17:09:30 -232.361147 0.000002 BFGS: 9947 17:09:30 -232.361147 0.000002 BFGS: 9948 17:09:30 -232.361146 0.000002 BFGS: 9949 17:09:30 -232.361164 0.000013 BFGS: 9950 17:09:30 -232.361147 0.000002 BFGS: 9951 17:09:30 -232.361147 0.000002 BFGS: 9952 17:09:30 -232.361157 0.000007 BFGS: 9953 17:09:30 -232.361147 0.000002 BFGS: 9954 17:09:30 -232.361147 0.000002 BFGS: 9955 17:09:30 -232.361147 0.000002 BFGS: 9956 17:09:30 -232.361147 0.000002 BFGS: 9957 17:09:30 -232.361157 0.000007 BFGS: 9958 17:09:30 -232.361147 0.000002 BFGS: 9959 17:09:30 -232.361147 0.000002 BFGS: 9960 17:09:30 -232.361146 0.000002 BFGS: 9961 17:09:30 -232.361147 0.000002 BFGS: 9962 17:09:30 -232.361147 0.000002 BFGS: 9963 17:09:30 -232.361147 0.000002 BFGS: 9964 17:09:30 -232.361147 0.000002 BFGS: 9965 17:09:30 -232.361156 0.000007 BFGS: 9966 17:09:30 -232.361147 0.000002 BFGS: 9967 17:09:30 -232.361147 0.000002 BFGS: 9968 17:09:30 -232.361147 0.000002 BFGS: 9969 17:09:30 -232.361157 0.000007 BFGS: 9970 17:09:30 -232.361147 0.000002 BFGS: 9971 17:09:30 -232.361157 0.000007 BFGS: 9972 17:09:30 -232.361147 0.000002 BFGS: 9973 17:09:30 -232.361147 0.000002 BFGS: 9974 17:09:30 -232.361157 0.000007 BFGS: 9975 17:09:30 -232.361147 0.000002 BFGS: 9976 17:09:30 -232.361147 0.000002 BFGS: 9977 17:09:30 -232.361147 0.000002 BFGS: 9978 17:09:30 -232.361157 0.000007 BFGS: 9979 17:09:30 -232.361147 0.000002 BFGS: 9980 17:09:30 -232.361157 0.000007 BFGS: 9981 17:09:30 -232.361147 0.000002 BFGS: 9982 17:09:30 -232.361147 0.000002 BFGS: 9983 17:09:30 -232.361147 0.000002 BFGS: 9984 17:09:30 -232.361147 0.000002 BFGS: 9985 17:09:30 -232.361147 0.000002 BFGS: 9986 17:09:30 -232.361156 0.000007 BFGS: 9987 17:09:30 -232.361157 0.000007 BFGS: 9988 17:09:30 -232.361157 0.000007 BFGS: 9989 17:09:30 -232.361148 0.000002 BFGS: 9990 17:09:30 -232.361148 0.000002 BFGS: 9991 17:09:30 -232.361148 0.000002 BFGS: 9992 17:09:30 -232.361148 0.000002 BFGS: 9993 17:09:30 -232.361148 0.000002 BFGS: 9994 17:09:30 -232.361148 0.000002 BFGS: 9995 17:09:30 -232.361157 0.000007 BFGS: 9996 17:09:30 -232.361157 0.000007 BFGS: 9997 17:09:30 -232.361148 0.000002 BFGS: 9998 17:09:30 -232.361148 0.000002 BFGS: 9999 17:09:30 -232.361157 0.000007 BFGS: 10000 17:09:30 -232.361148 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5800727153005717e-09 eV/Angstrom Maximum stress component: 1.189292695409899e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.99999997e-01 2.50000000e-01 1.25000000e-01] [2.81921159e-09 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.81921163e-09 8.75000000e-01] [7.50000000e-01 9.99999997e-01 8.75000000e-01] [5.00000003e-01 2.50000000e-01 6.25000000e-01] [4.99999997e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000003e-01 3.75000000e-01] [2.50000000e-01 4.99999997e-01 3.75000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.238116377049753, -1.497069916619604e-37, 1.665515461073209e-36], [-3.104865597170503e-37, 5.238116377049403, -4.2539622464479e-17], [-3.0598798086058345e-37, -6.497918622070274e-17, 7.40781521513169]]) forces = [[ 1.58007272e-09 -3.46629465e-22 1.22552023e-23] [-1.58007272e-09 -4.15955358e-22 -4.90208090e-23] [-1.38651786e-22 -1.58007272e-09 -7.35183815e-23] [ 1.38651786e-22 1.58007272e-09 -4.90336411e-23] [-1.58007272e-09 -2.77303572e-22 -1.22552023e-23] [ 1.58007272e-09 -2.77303572e-22 -1.22552023e-23] [ 2.77303572e-22 -1.58007272e-09 -1.22423702e-23] [-4.85281251e-22 1.58007272e-09 1.47049595e-22] [-8.26429045e-30 -2.14998092e-40 2.45104045e-23] [-8.26429045e-30 2.14998092e-40 -2.45104045e-23] [-8.26429045e-30 -2.14998092e-40 2.45104045e-23] [-8.26429045e-30 2.14998092e-40 -2.45104045e-23]] stress = [-1.18929270e-07 -1.18929270e-07 -1.12273319e-07 -9.33649747e-24 6.35309240e-34 -7.76236384e-61] energy per atom = -19.363428959032994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI12_122_d_a, while relaxed is A2B_cF24_227_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.