element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 15:35:30 -157.772009 1.0545 BFGS: 1 15:35:30 -157.821535 0.4029 BFGS: 2 15:35:30 -157.834003 0.3590 BFGS: 3 15:35:30 -157.849899 0.3399 BFGS: 4 15:35:30 -157.855161 0.3250 BFGS: 5 15:35:30 -157.866249 0.2813 BFGS: 6 15:35:30 -157.871926 0.2437 BFGS: 7 15:35:30 -157.884102 0.2901 BFGS: 8 15:35:30 -157.895745 0.3650 BFGS: 9 15:35:30 -157.907921 0.4334 BFGS: 10 15:35:30 -157.921782 0.4811 BFGS: 11 15:35:30 -157.935901 0.5149 BFGS: 12 15:35:30 -157.951375 0.5389 BFGS: 13 15:35:30 -157.966295 0.5554 BFGS: 14 15:35:30 -157.981765 0.5665 BFGS: 15 15:35:30 -157.997383 0.5735 BFGS: 16 15:35:30 -158.012830 0.5771 BFGS: 17 15:35:30 -158.028848 0.5785 BFGS: 18 15:35:30 -158.044586 0.5778 BFGS: 19 15:35:30 -158.059896 0.5762 BFGS: 20 15:35:30 -158.076987 0.5735 BFGS: 21 15:35:30 -158.092318 0.5705 BFGS: 22 15:35:30 -158.109215 0.5672 BFGS: 23 15:35:30 -158.124970 0.5637 BFGS: 24 15:35:30 -158.140160 0.5601 BFGS: 25 15:35:30 -158.158091 0.5562 BFGS: 26 15:35:30 -158.173120 0.5523 BFGS: 27 15:35:30 -158.189547 0.5483 BFGS: 28 15:35:30 -158.204784 0.5442 BFGS: 29 15:35:30 -158.220786 0.5400 BFGS: 30 15:35:30 -158.235829 0.5356 BFGS: 31 15:35:30 -158.251491 0.5310 BFGS: 32 15:35:30 -158.267004 0.5263 BFGS: 33 15:35:30 -158.286186 0.5216 BFGS: 34 15:35:30 -158.302364 0.5166 BFGS: 35 15:35:30 -158.320032 0.5114 BFGS: 36 15:35:30 -158.336209 0.5061 BFGS: 37 15:35:30 -158.353276 0.5011 BFGS: 38 15:35:30 -158.371103 0.4960 BFGS: 39 15:35:30 -158.387156 0.4912 BFGS: 40 15:35:30 -158.404116 0.4867 BFGS: 41 15:35:30 -158.420038 0.4830 BFGS: 42 15:35:30 -158.436560 0.4799 BFGS: 43 15:35:30 -158.451988 0.4768 BFGS: 44 15:35:30 -158.468132 0.4734 BFGS: 45 15:35:30 -158.483448 0.4699 BFGS: 46 15:35:30 -158.499002 0.4659 BFGS: 47 15:35:30 -158.514846 0.4613 BFGS: 48 15:35:30 -158.529652 0.4562 BFGS: 49 15:35:30 -158.545330 0.4501 BFGS: 50 15:35:30 -158.560834 0.4432 BFGS: 51 15:35:30 -158.574973 0.4352 BFGS: 52 15:35:30 -158.590191 0.4259 BFGS: 53 15:35:30 -158.606045 0.4155 BFGS: 54 15:35:30 -158.619383 0.4038 BFGS: 55 15:35:30 -158.633261 0.3903 BFGS: 56 15:35:30 -158.647350 0.3745 BFGS: 57 15:35:30 -158.661287 0.3569 BFGS: 58 15:35:30 -158.673712 0.3460 BFGS: 59 15:35:30 -158.685167 0.3425 BFGS: 60 15:35:30 -158.695033 0.3379 BFGS: 61 15:35:30 -158.704969 0.3326 BFGS: 62 15:35:30 -158.713562 0.3261 BFGS: 63 15:35:30 -158.721486 0.3185 BFGS: 64 15:35:30 -158.728571 0.3095 BFGS: 65 15:35:30 -158.736483 0.2992 BFGS: 66 15:35:30 -158.742064 0.2841 BFGS: 67 15:35:30 -158.748948 0.2667 BFGS: 68 15:35:30 -158.758822 0.2354 BFGS: 69 15:35:30 -158.769901 0.2927 BFGS: 70 15:35:30 -158.775550 0.2766 BFGS: 71 15:35:30 -158.780040 0.2304 BFGS: 72 15:35:30 -158.783530 0.1951 BFGS: 73 15:35:30 -158.788277 0.1660 BFGS: 74 15:35:30 -158.793223 0.1335 BFGS: 75 15:35:30 -158.796175 0.0743 BFGS: 76 15:35:30 -158.796818 0.0657 BFGS: 77 15:35:30 -158.797996 0.0591 BFGS: 78 15:35:30 -158.798185 0.0470 BFGS: 79 15:35:30 -158.798423 0.0367 BFGS: 80 15:35:30 -158.798668 0.0321 BFGS: 81 15:35:30 -158.798772 0.0164 BFGS: 82 15:35:30 -158.798098 0.0136 BFGS: 83 15:35:30 -158.798110 0.0117 BFGS: 84 15:35:30 -158.798109 0.0085 BFGS: 85 15:35:30 -158.798808 0.0122 BFGS: 86 15:35:30 -158.798803 0.0101 BFGS: 87 15:35:30 -158.798807 0.0044 BFGS: 88 15:35:30 -158.798816 0.0008 BFGS: 89 15:35:30 -158.798817 0.0001 BFGS: 90 15:35:30 -158.798815 0.0000 BFGS: 91 15:35:30 -158.798812 0.0001 BFGS: 92 15:35:30 -158.798817 0.0000 BFGS: 93 15:35:30 -158.798816 0.0000 BFGS: 94 15:35:30 -158.798819 0.0000 BFGS: 95 15:35:30 -158.798816 0.0000 BFGS: 96 15:35:30 -158.798811 0.0000 BFGS: 97 15:35:30 -158.798818 0.0000 BFGS: 98 15:35:30 -158.798814 0.0000 BFGS: 99 15:35:30 -158.798817 0.0000 BFGS: 100 15:35:30 -158.798814 0.0000 BFGS: 101 15:35:30 -158.798816 0.0000 BFGS: 102 15:35:30 -158.798816 0.0000 BFGS: 103 15:35:30 -158.798811 0.0001 BFGS: 104 15:35:30 -158.798814 0.0000 BFGS: 105 15:35:30 -158.798814 0.0000 BFGS: 106 15:35:30 -158.798817 0.0000 BFGS: 107 15:35:30 -158.798814 0.0000 BFGS: 108 15:35:30 -158.798816 0.0000 BFGS: 109 15:35:30 -158.798815 0.0001 BFGS: 110 15:35:30 -158.798816 0.0000 BFGS: 111 15:35:30 -158.798819 0.0000 BFGS: 112 15:35:30 -158.798814 0.0000 BFGS: 113 15:35:30 -158.798820 0.0000 BFGS: 114 15:35:30 -158.798818 0.0000 BFGS: 115 15:35:30 -158.798818 0.0000 BFGS: 116 15:35:30 -158.798810 0.0001 BFGS: 117 15:35:30 -158.798816 0.0000 BFGS: 118 15:35:30 -158.798817 0.0000 BFGS: 119 15:35:30 -158.798818 0.0000 BFGS: 120 15:35:30 -158.798818 0.0000 BFGS: 121 15:35:30 -158.798817 0.0000 BFGS: 122 15:35:30 -158.798818 0.0000 BFGS: 123 15:35:30 -158.798817 0.0000 BFGS: 124 15:35:30 -158.798817 0.0000 BFGS: 125 15:35:30 -158.798816 0.0000 BFGS: 126 15:35:30 -158.798818 0.0000 BFGS: 127 15:35:30 -158.798808 0.0001 BFGS: 128 15:35:30 -158.798817 0.0001 BFGS: 129 15:35:30 -158.798816 0.0000 BFGS: 130 15:35:30 -158.798814 0.0000 BFGS: 131 15:35:30 -158.798813 0.0000 BFGS: 132 15:35:30 -158.798815 0.0000 BFGS: 133 15:35:30 -158.798811 0.0001 BFGS: 134 15:35:30 -158.798810 0.0001 BFGS: 135 15:35:30 -158.798813 0.0000 BFGS: 136 15:35:30 -158.798815 0.0000 BFGS: 137 15:35:30 -158.798815 0.0001 BFGS: 138 15:35:30 -158.798815 0.0000 BFGS: 139 15:35:30 -158.798814 0.0001 BFGS: 140 15:35:30 -158.798818 0.0000 BFGS: 141 15:35:30 -158.798821 0.0000 BFGS: 142 15:35:30 -158.798816 0.0000 BFGS: 143 15:35:30 -158.798818 0.0000 BFGS: 144 15:35:30 -158.798818 0.0000 BFGS: 145 15:35:30 -158.798815 0.0000 BFGS: 146 15:35:30 -158.798817 0.0000 BFGS: 147 15:35:30 -158.798813 0.0002 BFGS: 148 15:35:30 -158.798817 0.0000 BFGS: 149 15:35:30 -158.798816 0.0000 BFGS: 150 15:35:30 -158.798817 0.0000 BFGS: 151 15:35:30 -158.798812 0.0001 BFGS: 152 15:35:30 -158.798814 0.0000 BFGS: 153 15:35:30 -158.798816 0.0000 BFGS: 154 15:35:30 -158.798817 0.0000 BFGS: 155 15:35:30 -158.798817 0.0000 BFGS: 156 15:35:30 -158.798817 0.0000 BFGS: 157 15:35:30 -158.798818 0.0000 BFGS: 158 15:35:30 -158.798815 0.0000 BFGS: 159 15:35:30 -158.798817 0.0000 BFGS: 160 15:35:30 -158.798816 0.0000 BFGS: 161 15:35:30 -158.798817 0.0000 BFGS: 162 15:35:30 -158.798816 0.0000 BFGS: 163 15:35:30 -158.798817 0.0000 BFGS: 164 15:35:30 -158.798817 0.0000 BFGS: 165 15:35:30 -158.798817 0.0000 BFGS: 166 15:35:30 -158.798817 0.0000 BFGS: 167 15:35:30 -158.798817 0.0000 BFGS: 168 15:35:30 -158.798817 0.0000 BFGS: 169 15:35:30 -158.798810 0.0001 BFGS: 170 15:35:30 -158.798817 0.0000 BFGS: 171 15:35:30 -158.798815 0.0000 BFGS: 172 15:35:30 -158.798817 0.0000 BFGS: 173 15:35:30 -158.798816 0.0000 BFGS: 174 15:35:30 -158.798808 0.0001 BFGS: 175 15:35:30 -158.798809 0.0001 BFGS: 176 15:35:30 -158.798817 0.0000 BFGS: 177 15:35:30 -158.798816 0.0000 BFGS: 178 15:35:30 -158.798814 0.0001 BFGS: 179 15:35:30 -158.798814 0.0000 BFGS: 180 15:35:30 -158.798814 0.0000 BFGS: 181 15:35:31 -158.798815 0.0000 BFGS: 182 15:35:31 -158.798811 0.0001 BFGS: 183 15:35:31 -158.798814 0.0000 BFGS: 184 15:35:31 -158.798814 0.0000 BFGS: 185 15:35:31 -158.798815 0.0000 BFGS: 186 15:35:31 -158.798815 0.0000 BFGS: 187 15:35:31 -158.798815 0.0000 BFGS: 188 15:35:31 -158.798808 0.0001 BFGS: 189 15:35:31 -158.798815 0.0000 BFGS: 190 15:35:31 -158.798815 0.0000 BFGS: 191 15:35:31 -158.798816 0.0000 BFGS: 192 15:35:31 -158.798815 0.0000 BFGS: 193 15:35:31 -158.798816 0.0000 BFGS: 194 15:35:31 -158.798816 0.0000 BFGS: 195 15:35:31 -158.798815 0.0000 BFGS: 196 15:35:31 -158.798816 0.0000 BFGS: 197 15:35:31 -158.798816 0.0000 BFGS: 198 15:35:31 -158.798815 0.0000 BFGS: 199 15:35:31 -158.798815 0.0000 BFGS: 200 15:35:31 -158.798817 0.0000 BFGS: 201 15:35:31 -158.798815 0.0000 BFGS: 202 15:35:31 -158.798816 0.0000 BFGS: 203 15:35:31 -158.798817 0.0000 BFGS: 204 15:35:31 -158.798815 0.0000 BFGS: 205 15:35:31 -158.798817 0.0000 BFGS: 206 15:35:31 -158.798815 0.0000 BFGS: 207 15:35:31 -158.798816 0.0000 BFGS: 208 15:35:31 -158.798815 0.0000 BFGS: 209 15:35:31 -158.798817 0.0000 BFGS: 210 15:35:31 -158.798815 0.0000 BFGS: 211 15:35:31 -158.798817 0.0000 BFGS: 212 15:35:31 -158.798815 0.0000 BFGS: 213 15:35:31 -158.798817 0.0000 BFGS: 214 15:35:31 -158.798815 0.0000 BFGS: 215 15:35:31 -158.798816 0.0000 BFGS: 216 15:35:31 -158.798815 0.0000 BFGS: 217 15:35:31 -158.798816 0.0000 BFGS: 218 15:35:31 -158.798810 0.0001 BFGS: 219 15:35:31 -158.798815 0.0000 BFGS: 220 15:35:31 -158.798817 0.0000 BFGS: 221 15:35:31 -158.798815 0.0000 BFGS: 222 15:35:31 -158.798817 0.0000 BFGS: 223 15:35:31 -158.798815 0.0000 BFGS: 224 15:35:31 -158.798817 0.0000 BFGS: 225 15:35:31 -158.798815 0.0000 BFGS: 226 15:35:31 -158.798817 0.0000 BFGS: 227 15:35:31 -158.798815 0.0000 BFGS: 228 15:35:31 -158.798817 0.0000 BFGS: 229 15:35:31 -158.798816 0.0000 BFGS: 230 15:35:31 -158.798817 0.0000 BFGS: 231 15:35:31 -158.798817 0.0000 BFGS: 232 15:35:31 -158.798816 0.0000 BFGS: 233 15:35:31 -158.798816 0.0000 BFGS: 234 15:35:31 -158.798809 0.0001 BFGS: 235 15:35:31 -158.798816 0.0000 BFGS: 236 15:35:31 -158.798817 0.0000 BFGS: 237 15:35:31 -158.798817 0.0000 BFGS: 238 15:35:31 -158.798815 0.0000 BFGS: 239 15:35:31 -158.798817 0.0000 BFGS: 240 15:35:31 -158.798816 0.0000 BFGS: 241 15:35:31 -158.798817 0.0000 BFGS: 242 15:35:31 -158.798816 0.0000 BFGS: 243 15:35:31 -158.798817 0.0000 BFGS: 244 15:35:31 -158.798809 0.0001 BFGS: 245 15:35:31 -158.798816 0.0000 BFGS: 246 15:35:31 -158.798816 0.0000 BFGS: 247 15:35:31 -158.798815 0.0000 BFGS: 248 15:35:31 -158.798816 0.0000 BFGS: 249 15:35:31 -158.798817 0.0000 BFGS: 250 15:35:31 -158.798816 0.0000 BFGS: 251 15:35:31 -158.798816 0.0000 BFGS: 252 15:35:31 -158.798817 0.0000 BFGS: 253 15:35:31 -158.798817 0.0000 BFGS: 254 15:35:31 -158.798809 0.0001 BFGS: 255 15:35:31 -158.798818 0.0000 BFGS: 256 15:35:31 -158.798817 0.0000 BFGS: 257 15:35:31 -158.798814 0.0000 BFGS: 258 15:35:31 -158.798812 0.0001 BFGS: 259 15:35:31 -158.798814 0.0000 BFGS: 260 15:35:31 -158.798816 0.0000 BFGS: 261 15:35:31 -158.798816 0.0000 BFGS: 262 15:35:31 -158.798816 0.0000 BFGS: 263 15:35:31 -158.798809 0.0001 BFGS: 264 15:35:31 -158.798811 0.0001 BFGS: 265 15:35:31 -158.798816 0.0000 BFGS: 266 15:35:31 -158.798817 0.0000 BFGS: 267 15:35:31 -158.798811 0.0001 BFGS: 268 15:35:31 -158.798816 0.0000 BFGS: 269 15:35:31 -158.798815 0.0000 BFGS: 270 15:35:31 -158.798815 0.0000 BFGS: 271 15:35:31 -158.798815 0.0000 BFGS: 272 15:35:31 -158.798815 0.0000 BFGS: 273 15:35:31 -158.798815 0.0000 BFGS: 274 15:35:31 -158.798815 0.0000 BFGS: 275 15:35:31 -158.798816 0.0000 BFGS: 276 15:35:31 -158.798812 0.0001 BFGS: 277 15:35:31 -158.798817 0.0000 BFGS: 278 15:35:31 -158.798818 0.0000 BFGS: 279 15:35:31 -158.798816 0.0000 BFGS: 280 15:35:31 -158.798816 0.0000 BFGS: 281 15:35:31 -158.798816 0.0000 BFGS: 282 15:35:31 -158.798816 0.0000 BFGS: 283 15:35:31 -158.798815 0.0000 BFGS: 284 15:35:31 -158.798815 0.0000 BFGS: 285 15:35:31 -158.798815 0.0000 BFGS: 286 15:35:31 -158.798815 0.0000 BFGS: 287 15:35:31 -158.798815 0.0000 BFGS: 288 15:35:31 -158.798815 0.0000 BFGS: 289 15:35:31 -158.798815 0.0000 BFGS: 290 15:35:31 -158.798815 0.0000 BFGS: 291 15:35:31 -158.798815 0.0000 BFGS: 292 15:35:31 -158.798815 0.0000 BFGS: 293 15:35:31 -158.798815 0.0000 BFGS: 294 15:35:31 -158.798815 0.0000 BFGS: 295 15:35:31 -158.798815 0.0000 BFGS: 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-158.798815 0.0000 BFGS: 323 15:35:31 -158.798812 0.0001 BFGS: 324 15:35:31 -158.798816 0.0000 BFGS: 325 15:35:31 -158.798816 0.0000 BFGS: 326 15:35:31 -158.798816 0.0000 BFGS: 327 15:35:31 -158.798817 0.0000 BFGS: 328 15:35:31 -158.798815 0.0000 BFGS: 329 15:35:31 -158.798818 0.0000 BFGS: 330 15:35:31 -158.798809 0.0001 BFGS: 331 15:35:31 -158.798816 0.0000 BFGS: 332 15:35:31 -158.798816 0.0000 BFGS: 333 15:35:31 -158.798818 0.0000 BFGS: 334 15:35:31 -158.798809 0.0001 BFGS: 335 15:35:31 -158.798819 0.0000 BFGS: 336 15:35:31 -158.798817 0.0000 BFGS: 337 15:35:31 -158.798815 0.0000 BFGS: 338 15:35:31 -158.798815 0.0000 BFGS: 339 15:35:31 -158.798815 0.0000 BFGS: 340 15:35:31 -158.798815 0.0000 BFGS: 341 15:35:31 -158.798815 0.0000 BFGS: 342 15:35:31 -158.798816 0.0000 BFGS: 343 15:35:31 -158.798816 0.0000 BFGS: 344 15:35:31 -158.798812 0.0001 BFGS: 345 15:35:32 -158.798810 0.0001 BFGS: 346 15:35:32 -158.798819 0.0000 BFGS: 347 15:35:32 -158.798817 0.0000 BFGS: 348 15:35:32 -158.798809 0.0001 BFGS: 349 15:35:32 -158.798820 0.0000 BFGS: 350 15:35:32 -158.798817 0.0000 BFGS: 351 15:35:32 -158.798817 0.0000 BFGS: 352 15:35:32 -158.798809 0.0001 BFGS: 353 15:35:32 -158.798820 0.0000 BFGS: 354 15:35:32 -158.798817 0.0000 BFGS: 355 15:35:32 -158.798818 0.0000 BFGS: 356 15:35:32 -158.798817 0.0000 BFGS: 357 15:35:32 -158.798818 0.0000 BFGS: 358 15:35:32 -158.798818 0.0000 BFGS: 359 15:35:32 -158.798817 0.0000 BFGS: 360 15:35:32 -158.798811 0.0001 BFGS: 361 15:35:32 -158.798819 0.0000 BFGS: 362 15:35:32 -158.798819 0.0000 BFGS: 363 15:35:32 -158.798817 0.0000 BFGS: 364 15:35:32 -158.798818 0.0000 BFGS: 365 15:35:32 -158.798814 0.0001 BFGS: 366 15:35:32 -158.798819 0.0000 BFGS: 367 15:35:32 -158.798818 0.0000 BFGS: 368 15:35:32 -158.798817 0.0000 BFGS: 369 15:35:32 -158.798818 0.0000 BFGS: 370 15:35:32 -158.798818 0.0000 BFGS: 371 15:35:32 -158.798816 0.0000 BFGS: 372 15:35:32 -158.798818 0.0000 BFGS: 373 15:35:32 -158.798816 0.0000 BFGS: 374 15:35:32 -158.798816 0.0000 BFGS: 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15:39:05 -158.798817 0.0000 BFGS: 9754 15:39:05 -158.798817 0.0000 BFGS: 9755 15:39:05 -158.798817 0.0000 BFGS: 9756 15:39:05 -158.798817 0.0000 BFGS: 9757 15:39:05 -158.798817 0.0000 BFGS: 9758 15:39:05 -158.798817 0.0000 BFGS: 9759 15:39:05 -158.798817 0.0000 BFGS: 9760 15:39:05 -158.798817 0.0000 BFGS: 9761 15:39:05 -158.798817 0.0000 BFGS: 9762 15:39:05 -158.798817 0.0000 BFGS: 9763 15:39:05 -158.798817 0.0000 BFGS: 9764 15:39:05 -158.798817 0.0000 BFGS: 9765 15:39:05 -158.798810 0.0001 BFGS: 9766 15:39:05 -158.798817 0.0000 BFGS: 9767 15:39:05 -158.798817 0.0000 BFGS: 9768 15:39:05 -158.798817 0.0000 BFGS: 9769 15:39:05 -158.798816 0.0000 BFGS: 9770 15:39:05 -158.798817 0.0000 BFGS: 9771 15:39:05 -158.798817 0.0000 BFGS: 9772 15:39:05 -158.798817 0.0000 BFGS: 9773 15:39:05 -158.798817 0.0000 BFGS: 9774 15:39:05 -158.798814 0.0001 BFGS: 9775 15:39:05 -158.798816 0.0000 BFGS: 9776 15:39:05 -158.798817 0.0000 BFGS: 9777 15:39:05 -158.798810 0.0001 BFGS: 9778 15:39:05 -158.798818 0.0000 BFGS: 9779 15:39:05 -158.798813 0.0001 BFGS: 9780 15:39:05 -158.798816 0.0000 BFGS: 9781 15:39:05 -158.798817 0.0000 BFGS: 9782 15:39:05 -158.798817 0.0000 BFGS: 9783 15:39:05 -158.798817 0.0000 BFGS: 9784 15:39:06 -158.798814 0.0001 BFGS: 9785 15:39:06 -158.798810 0.0001 BFGS: 9786 15:39:06 -158.798817 0.0000 BFGS: 9787 15:39:06 -158.798814 0.0001 BFGS: 9788 15:39:06 -158.798816 0.0000 BFGS: 9789 15:39:06 -158.798817 0.0000 BFGS: 9790 15:39:06 -158.798817 0.0000 BFGS: 9791 15:39:06 -158.798817 0.0000 BFGS: 9792 15:39:06 -158.798817 0.0000 BFGS: 9793 15:39:06 -158.798817 0.0000 BFGS: 9794 15:39:06 -158.798816 0.0000 BFGS: 9795 15:39:06 -158.798817 0.0000 BFGS: 9796 15:39:06 -158.798817 0.0000 BFGS: 9797 15:39:06 -158.798817 0.0000 BFGS: 9798 15:39:06 -158.798816 0.0000 BFGS: 9799 15:39:06 -158.798817 0.0000 BFGS: 9800 15:39:06 -158.798810 0.0001 BFGS: 9801 15:39:06 -158.798817 0.0000 BFGS: 9802 15:39:06 -158.798817 0.0000 BFGS: 9803 15:39:06 -158.798814 0.0001 BFGS: 9804 15:39:06 -158.798816 0.0000 BFGS: 9805 15:39:06 -158.798817 0.0000 BFGS: 9806 15:39:06 -158.798816 0.0000 BFGS: 9807 15:39:06 -158.798817 0.0000 BFGS: 9808 15:39:06 -158.798817 0.0000 BFGS: 9809 15:39:06 -158.798816 0.0000 BFGS: 9810 15:39:06 -158.798817 0.0000 BFGS: 9811 15:39:06 -158.798810 0.0001 BFGS: 9812 15:39:06 -158.798817 0.0000 BFGS: 9813 15:39:06 -158.798817 0.0000 BFGS: 9814 15:39:06 -158.798817 0.0000 BFGS: 9815 15:39:06 -158.798817 0.0000 BFGS: 9816 15:39:06 -158.798817 0.0000 BFGS: 9817 15:39:06 -158.798816 0.0000 BFGS: 9818 15:39:06 -158.798817 0.0000 BFGS: 9819 15:39:06 -158.798817 0.0000 BFGS: 9820 15:39:06 -158.798816 0.0000 BFGS: 9821 15:39:06 -158.798814 0.0001 BFGS: 9822 15:39:06 -158.798816 0.0000 BFGS: 9823 15:39:06 -158.798816 0.0000 BFGS: 9824 15:39:06 -158.798816 0.0000 BFGS: 9825 15:39:06 -158.798817 0.0000 BFGS: 9826 15:39:06 -158.798816 0.0000 BFGS: 9827 15:39:06 -158.798817 0.0000 BFGS: 9828 15:39:06 -158.798816 0.0000 BFGS: 9829 15:39:06 -158.798817 0.0000 BFGS: 9830 15:39:06 -158.798816 0.0000 BFGS: 9831 15:39:06 -158.798816 0.0000 BFGS: 9832 15:39:07 -158.798817 0.0000 BFGS: 9833 15:39:07 -158.798816 0.0000 BFGS: 9834 15:39:07 -158.798816 0.0000 BFGS: 9835 15:39:07 -158.798817 0.0000 BFGS: 9836 15:39:07 -158.798810 0.0001 BFGS: 9837 15:39:07 -158.798810 0.0001 BFGS: 9838 15:39:07 -158.798817 0.0000 BFGS: 9839 15:39:07 -158.798817 0.0000 BFGS: 9840 15:39:07 -158.798815 0.0000 BFGS: 9841 15:39:07 -158.798815 0.0000 BFGS: 9842 15:39:07 -158.798815 0.0000 BFGS: 9843 15:39:07 -158.798815 0.0000 BFGS: 9844 15:39:07 -158.798815 0.0000 BFGS: 9845 15:39:07 -158.798815 0.0000 BFGS: 9846 15:39:07 -158.798815 0.0000 BFGS: 9847 15:39:07 -158.798808 0.0001 BFGS: 9848 15:39:07 -158.798816 0.0000 BFGS: 9849 15:39:07 -158.798812 0.0001 BFGS: 9850 15:39:07 -158.798815 0.0000 BFGS: 9851 15:39:07 -158.798808 0.0001 BFGS: 9852 15:39:07 -158.798817 0.0000 BFGS: 9853 15:39:07 -158.798815 0.0000 BFGS: 9854 15:39:07 -158.798815 0.0000 BFGS: 9855 15:39:07 -158.798809 0.0001 BFGS: 9856 15:39:07 -158.798814 0.0001 BFGS: 9857 15:39:07 -158.798815 0.0000 BFGS: 9858 15:39:07 -158.798815 0.0000 BFGS: 9859 15:39:07 -158.798815 0.0000 BFGS: 9860 15:39:07 -158.798815 0.0000 BFGS: 9861 15:39:07 -158.798809 0.0001 BFGS: 9862 15:39:07 -158.798815 0.0000 BFGS: 9863 15:39:07 -158.798813 0.0001 BFGS: 9864 15:39:07 -158.798814 0.0000 BFGS: 9865 15:39:07 -158.798815 0.0000 BFGS: 9866 15:39:07 -158.798816 0.0000 BFGS: 9867 15:39:07 -158.798814 0.0000 BFGS: 9868 15:39:07 -158.798813 0.0001 BFGS: 9869 15:39:07 -158.798815 0.0000 BFGS: 9870 15:39:07 -158.798815 0.0000 BFGS: 9871 15:39:07 -158.798815 0.0000 BFGS: 9872 15:39:07 -158.798813 0.0000 BFGS: 9873 15:39:07 -158.798815 0.0000 BFGS: 9874 15:39:07 -158.798813 0.0000 BFGS: 9875 15:39:07 -158.798808 0.0001 BFGS: 9876 15:39:07 -158.798815 0.0000 BFGS: 9877 15:39:07 -158.798814 0.0000 BFGS: 9878 15:39:07 -158.798815 0.0000 BFGS: 9879 15:39:08 -158.798814 0.0000 BFGS: 9880 15:39:08 -158.798815 0.0000 BFGS: 9881 15:39:08 -158.798813 0.0000 BFGS: 9882 15:39:08 -158.798815 0.0000 BFGS: 9883 15:39:08 -158.798813 0.0000 BFGS: 9884 15:39:08 -158.798809 0.0001 BFGS: 9885 15:39:08 -158.798814 0.0000 BFGS: 9886 15:39:08 -158.798816 0.0000 BFGS: 9887 15:39:08 -158.798808 0.0001 BFGS: 9888 15:39:08 -158.798809 0.0001 BFGS: 9889 15:39:08 -158.798816 0.0000 BFGS: 9890 15:39:08 -158.798815 0.0000 BFGS: 9891 15:39:08 -158.798815 0.0000 BFGS: 9892 15:39:08 -158.798815 0.0000 BFGS: 9893 15:39:08 -158.798815 0.0000 BFGS: 9894 15:39:08 -158.798815 0.0000 BFGS: 9895 15:39:08 -158.798815 0.0000 BFGS: 9896 15:39:08 -158.798815 0.0000 BFGS: 9897 15:39:08 -158.798815 0.0000 BFGS: 9898 15:39:08 -158.798815 0.0000 BFGS: 9899 15:39:08 -158.798815 0.0000 BFGS: 9900 15:39:08 -158.798815 0.0000 BFGS: 9901 15:39:08 -158.798814 0.0000 BFGS: 9902 15:39:08 -158.798815 0.0000 BFGS: 9903 15:39:08 -158.798814 0.0000 BFGS: 9904 15:39:08 -158.798816 0.0000 BFGS: 9905 15:39:08 -158.798815 0.0000 BFGS: 9906 15:39:08 -158.798816 0.0000 BFGS: 9907 15:39:08 -158.798814 0.0000 BFGS: 9908 15:39:08 -158.798816 0.0000 BFGS: 9909 15:39:08 -158.798814 0.0000 BFGS: 9910 15:39:08 -158.798814 0.0000 BFGS: 9911 15:39:08 -158.798816 0.0000 BFGS: 9912 15:39:08 -158.798813 0.0000 BFGS: 9913 15:39:08 -158.798809 0.0001 BFGS: 9914 15:39:08 -158.798814 0.0000 BFGS: 9915 15:39:08 -158.798816 0.0000 BFGS: 9916 15:39:08 -158.798814 0.0000 BFGS: 9917 15:39:08 -158.798815 0.0000 BFGS: 9918 15:39:08 -158.798816 0.0000 BFGS: 9919 15:39:08 -158.798814 0.0000 BFGS: 9920 15:39:08 -158.798816 0.0000 BFGS: 9921 15:39:08 -158.798813 0.0000 BFGS: 9922 15:39:08 -158.798816 0.0000 BFGS: 9923 15:39:08 -158.798814 0.0000 BFGS: 9924 15:39:08 -158.798815 0.0000 BFGS: 9925 15:39:08 -158.798813 0.0000 BFGS: 9926 15:39:08 -158.798815 0.0000 BFGS: 9927 15:39:09 -158.798813 0.0000 BFGS: 9928 15:39:09 -158.798815 0.0000 BFGS: 9929 15:39:09 -158.798813 0.0000 BFGS: 9930 15:39:09 -158.798815 0.0000 BFGS: 9931 15:39:09 -158.798813 0.0000 BFGS: 9932 15:39:09 -158.798815 0.0000 BFGS: 9933 15:39:09 -158.798814 0.0000 BFGS: 9934 15:39:09 -158.798814 0.0000 BFGS: 9935 15:39:09 -158.798814 0.0000 BFGS: 9936 15:39:09 -158.798815 0.0000 BFGS: 9937 15:39:09 -158.798814 0.0000 BFGS: 9938 15:39:09 -158.798808 0.0001 BFGS: 9939 15:39:09 -158.798807 0.0001 BFGS: 9940 15:39:09 -158.798814 0.0000 BFGS: 9941 15:39:09 -158.798814 0.0000 BFGS: 9942 15:39:09 -158.798815 0.0000 BFGS: 9943 15:39:09 -158.798814 0.0000 BFGS: 9944 15:39:09 -158.798816 0.0000 BFGS: 9945 15:39:09 -158.798813 0.0000 BFGS: 9946 15:39:09 -158.798816 0.0000 BFGS: 9947 15:39:09 -158.798814 0.0000 BFGS: 9948 15:39:09 -158.798816 0.0000 BFGS: 9949 15:39:09 -158.798806 0.0001 BFGS: 9950 15:39:09 -158.798815 0.0000 BFGS: 9951 15:39:09 -158.798814 0.0000 BFGS: 9952 15:39:09 -158.798815 0.0000 BFGS: 9953 15:39:09 -158.798811 0.0001 BFGS: 9954 15:39:09 -158.798814 0.0000 BFGS: 9955 15:39:09 -158.798815 0.0000 BFGS: 9956 15:39:09 -158.798811 0.0001 BFGS: 9957 15:39:09 -158.798815 0.0000 BFGS: 9958 15:39:09 -158.798814 0.0000 BFGS: 9959 15:39:09 -158.798807 0.0001 BFGS: 9960 15:39:09 -158.798812 0.0001 BFGS: 9961 15:39:09 -158.798815 0.0000 BFGS: 9962 15:39:09 -158.798815 0.0000 BFGS: 9963 15:39:09 -158.798814 0.0000 BFGS: 9964 15:39:09 -158.798815 0.0000 BFGS: 9965 15:39:09 -158.798815 0.0000 BFGS: 9966 15:39:09 -158.798813 0.0000 BFGS: 9967 15:39:09 -158.798814 0.0000 BFGS: 9968 15:39:09 -158.798814 0.0000 BFGS: 9969 15:39:09 -158.798814 0.0000 BFGS: 9970 15:39:10 -158.798813 0.0000 BFGS: 9971 15:39:10 -158.798814 0.0000 BFGS: 9972 15:39:10 -158.798813 0.0000 BFGS: 9973 15:39:10 -158.798814 0.0000 BFGS: 9974 15:39:10 -158.798807 0.0001 BFGS: 9975 15:39:10 -158.798814 0.0000 BFGS: 9976 15:39:10 -158.798807 0.0001 BFGS: 9977 15:39:10 -158.798813 0.0000 BFGS: 9978 15:39:10 -158.798816 0.0000 BFGS: 9979 15:39:10 -158.798814 0.0000 BFGS: 9980 15:39:10 -158.798814 0.0000 BFGS: 9981 15:39:10 -158.798814 0.0000 BFGS: 9982 15:39:10 -158.798808 0.0001 BFGS: 9983 15:39:10 -158.798807 0.0001 BFGS: 9984 15:39:10 -158.798815 0.0000 BFGS: 9985 15:39:10 -158.798813 0.0000 BFGS: 9986 15:39:10 -158.798813 0.0000 BFGS: 9987 15:39:10 -158.798813 0.0000 BFGS: 9988 15:39:10 -158.798813 0.0000 BFGS: 9989 15:39:10 -158.798813 0.0000 BFGS: 9990 15:39:10 -158.798813 0.0000 BFGS: 9991 15:39:10 -158.798813 0.0000 BFGS: 9992 15:39:10 -158.798815 0.0000 BFGS: 9993 15:39:10 -158.798813 0.0000 BFGS: 9994 15:39:10 -158.798814 0.0000 BFGS: 9995 15:39:10 -158.798814 0.0000 BFGS: 9996 15:39:10 -158.798807 0.0001 BFGS: 9997 15:39:10 -158.798813 0.0001 BFGS: 9998 15:39:10 -158.798816 0.0000 BFGS: 9999 15:39:10 -158.798815 0.0000 BFGS: 10000 15:39:10 -158.798809 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.034633059791709e-05 eV/Angstrom Maximum stress component: 7.099523259030023e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.00957761e-15] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.30777768e-32 5.00000000e-01 1.19921594e-32] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [1.00000000e+00 9.04448020e-01 2.50000000e-01] [1.00000000e+00 9.55519796e-02 7.50000000e-01] [8.44386304e-01 2.59676112e-01 5.48703474e-01] [1.55613696e-01 2.59676112e-01 9.51296526e-01] [1.55613696e-01 7.40323888e-01 4.51296526e-01] [8.44386304e-01 7.40323888e-01 4.87034735e-02]] cellpar = Cell([[4.657942904853181, -4.712106279364692e-18, -0.5907938745282348], [-7.997851172479148e-18, 4.678854013658525, -6.237216581122155e-18], [-7.099554283864094, -5.11961877658363e-19, 6.7784044484266115]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.63356238e-23 -1.54067057e-05 2.05381403e-23] [-2.63356238e-23 1.54067057e-05 -2.05381403e-23] [ 5.03463306e-05 -4.65492413e-06 -7.60291344e-06] [-5.03463306e-05 -4.65492413e-06 7.60291344e-06] [-5.03463306e-05 4.65492413e-06 7.60291344e-06] [ 5.03463306e-05 4.65492413e-06 -7.60291344e-06]] stress = [-3.37946140e-06 -3.35673290e-06 7.09952326e-06 7.41323343e-22 -2.47558913e-07 -2.07479346e-24] energy per atom = -13.233234068559 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_13_abce_g, while relaxed is A2B_mP12_13_abcf_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.