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_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 15:45:17 -349.253217 1.630874 BFGS: 1 15:45:17 -349.657393 1.067711 BFGS: 2 15:45:18 -350.028305 0.187823 BFGS: 3 15:45:18 -350.033457 0.158775 BFGS: 4 15:45:18 -350.042867 0.126069 BFGS: 5 15:45:18 -350.048996 0.101371 BFGS: 6 15:45:18 -350.052214 0.066697 BFGS: 7 15:45:18 -350.053117 0.047361 BFGS: 8 15:45:18 -350.053583 0.038586 BFGS: 9 15:45:18 -350.053931 0.029450 BFGS: 10 15:45:18 -350.054124 0.022692 BFGS: 11 15:45:18 -350.054259 0.019788 BFGS: 12 15:45:18 -350.054421 0.022113 BFGS: 13 15:45:18 -350.054682 0.033974 BFGS: 14 15:45:18 -350.055135 0.043006 BFGS: 15 15:45:18 -350.055529 0.037555 BFGS: 16 15:45:18 -350.055801 0.031057 BFGS: 17 15:45:18 -350.055915 0.037468 BFGS: 18 15:45:18 -350.056051 0.039612 BFGS: 19 15:45:18 -350.056257 0.038672 BFGS: 20 15:45:18 -350.056598 0.038402 BFGS: 21 15:45:18 -350.058335 0.050877 BFGS: 22 15:45:18 -350.059579 0.049741 BFGS: 23 15:45:18 -350.060636 0.029617 BFGS: 24 15:45:18 -350.060848 0.014134 BFGS: 25 15:45:18 -350.060892 0.011372 BFGS: 26 15:45:18 -350.060932 0.011444 BFGS: 27 15:45:18 -350.060955 0.010623 BFGS: 28 15:45:18 -350.061001 0.008290 BFGS: 29 15:45:19 -350.061014 0.006067 BFGS: 30 15:45:19 -350.061006 0.006787 BFGS: 31 15:45:19 -350.061003 0.007409 BFGS: 32 15:45:19 -350.061003 0.008238 BFGS: 33 15:45:19 -350.061012 0.009045 BFGS: 34 15:45:19 -350.061059 0.010153 BFGS: 35 15:45:19 -350.061126 0.011816 BFGS: 36 15:45:19 -350.061139 0.010354 BFGS: 37 15:45:19 -350.061155 0.008797 BFGS: 38 15:45:19 -350.061178 0.007081 BFGS: 39 15:45:19 -350.061175 0.003511 BFGS: 40 15:45:19 -350.061182 0.001445 BFGS: 41 15:45:19 -350.061185 0.001316 BFGS: 42 15:45:19 -350.061187 0.001347 BFGS: 43 15:45:19 -350.061186 0.001362 BFGS: 44 15:45:19 -350.061186 0.001318 BFGS: 45 15:45:19 -350.061183 0.001364 BFGS: 46 15:45:19 -350.061191 0.001429 BFGS: 47 15:45:19 -350.061191 0.000842 BFGS: 48 15:45:19 -350.061205 0.000210 BFGS: 49 15:45:19 -350.061192 0.000226 BFGS: 50 15:45:20 -350.061192 0.000231 BFGS: 51 15:45:20 -350.061201 0.000235 BFGS: 52 15:45:20 -350.061197 0.000234 BFGS: 53 15:45:20 -350.061195 0.000219 BFGS: 54 15:45:20 -350.061201 0.000167 BFGS: 55 15:45:20 -350.061201 0.000085 BFGS: 56 15:45:20 -350.061206 0.000028 BFGS: 57 15:45:20 -350.061206 0.000005 BFGS: 58 15:45:20 -350.061196 0.000002 BFGS: 59 15:45:20 -350.061195 0.000001 BFGS: 60 15:45:20 -350.061194 0.000001 BFGS: 61 15:45:20 -350.061199 0.000001 BFGS: 62 15:45:20 -350.061195 0.000001 BFGS: 63 15:45:20 -350.061192 0.000000 BFGS: 64 15:45:20 -350.061197 0.000003 BFGS: 65 15:45:20 -350.061195 0.000001 BFGS: 66 15:45:20 -350.061194 0.000001 BFGS: 67 15:45:20 -350.061193 0.000000 BFGS: 68 15:45:20 -350.061197 0.000002 BFGS: 69 15:45:20 -350.061200 0.000001 BFGS: 70 15:45:20 -350.061196 0.000008 BFGS: 71 15:45:20 -350.061191 0.000001 BFGS: 72 15:45:20 -350.061200 0.000001 BFGS: 73 15:45:20 -350.061201 0.000001 BFGS: 74 15:45:20 -350.061197 0.000000 BFGS: 75 15:45:20 -350.061197 0.000001 BFGS: 76 15:45:20 -350.061200 0.000001 BFGS: 77 15:45:20 -350.061201 0.000001 BFGS: 78 15:45:20 -350.061195 0.000000 BFGS: 79 15:45:20 -350.061197 0.000000 BFGS: 80 15:45:20 -350.061196 0.000001 BFGS: 81 15:45:20 -350.061194 0.000000 BFGS: 82 15:45:21 -350.061191 0.000001 BFGS: 83 15:45:21 -350.061194 0.000000 BFGS: 84 15:45:21 -350.061196 0.000001 BFGS: 85 15:45:21 -350.061197 0.000000 BFGS: 86 15:45:22 -350.061192 0.000001 BFGS: 87 15:45:22 -350.061193 0.000000 BFGS: 88 15:45:22 -350.061193 0.000000 BFGS: 89 15:45:22 -350.061195 0.000000 BFGS: 90 15:45:23 -350.061193 0.000000 BFGS: 91 15:45:23 -350.061194 0.000001 BFGS: 92 15:45:23 -350.061200 0.000001 BFGS: 93 15:45:23 -350.061193 0.000000 BFGS: 94 15:45:23 -350.061196 0.000001 BFGS: 95 15:45:23 -350.061191 0.000000 BFGS: 96 15:45:23 -350.061200 0.000001 BFGS: 97 15:45:23 -350.061193 0.000000 BFGS: 98 15:45:23 -350.061198 0.000001 BFGS: 99 15:45:23 -350.061194 0.000000 BFGS: 100 15:45:23 -350.061193 0.000000 BFGS: 101 15:45:23 -350.061193 0.000000 BFGS: 102 15:45:23 -350.061196 0.000018 BFGS: 103 15:45:23 -350.061198 0.000017 BFGS: 104 15:45:23 -350.061194 0.000001 BFGS: 105 15:45:24 -350.061195 0.000001 BFGS: 106 15:45:24 -350.061193 0.000001 BFGS: 107 15:45:24 -350.061194 0.000001 BFGS: 108 15:45:24 -350.061198 0.000001 BFGS: 109 15:45:24 -350.061192 0.000001 BFGS: 110 15:45:24 -350.061194 0.000001 BFGS: 111 15:45:24 -350.061193 0.000001 BFGS: 112 15:45:24 -350.061197 0.000017 BFGS: 113 15:45:24 -350.061192 0.000001 BFGS: 114 15:45:24 -350.061194 0.000001 BFGS: 115 15:45:24 -350.061198 0.000017 BFGS: 116 15:45:24 -350.061200 0.000002 BFGS: 117 15:45:24 -350.061196 0.000000 BFGS: 118 15:45:24 -350.061193 0.000001 BFGS: 119 15:45:24 -350.061194 0.000001 BFGS: 120 15:45:24 -350.061192 0.000001 BFGS: 121 15:45:24 -350.061193 0.000001 BFGS: 122 15:45:25 -350.061197 0.000017 BFGS: 123 15:45:25 -350.061196 0.000001 BFGS: 124 15:45:25 -350.061197 0.000000 BFGS: 125 15:45:25 -350.061196 0.000000 BFGS: 126 15:45:25 -350.061197 0.000000 BFGS: 127 15:45:25 -350.061197 0.000001 BFGS: 128 15:45:25 -350.061197 0.000001 BFGS: 129 15:45:25 -350.061197 0.000001 BFGS: 130 15:45:25 -350.061197 0.000001 BFGS: 131 15:45:25 -350.061197 0.000001 BFGS: 132 15:45:25 -350.061196 0.000001 BFGS: 133 15:45:25 -350.061196 0.000001 BFGS: 134 15:45:25 -350.061200 0.000017 BFGS: 135 15:45:25 -350.061197 0.000001 BFGS: 136 15:45:25 -350.061197 0.000000 BFGS: 137 15:45:25 -350.061196 0.000001 BFGS: 138 15:45:25 -350.061197 0.000001 BFGS: 139 15:45:25 -350.061197 0.000001 BFGS: 140 15:45:26 -350.061196 0.000001 BFGS: 141 15:45:26 -350.061197 0.000001 BFGS: 142 15:45:26 -350.061197 0.000001 BFGS: 143 15:45:26 -350.061197 0.000001 BFGS: 144 15:45:26 -350.061196 0.000001 BFGS: 145 15:45:26 -350.061196 0.000001 BFGS: 146 15:45:26 -350.061197 0.000001 BFGS: 147 15:45:26 -350.061196 0.000001 BFGS: 148 15:45:26 -350.061196 0.000001 BFGS: 149 15:45:26 -350.061197 0.000001 BFGS: 150 15:45:26 -350.061196 0.000001 BFGS: 151 15:45:26 -350.061195 0.000001 BFGS: 152 15:45:26 -350.061196 0.000001 BFGS: 153 15:45:26 -350.061197 0.000001 BFGS: 154 15:45:26 -350.061197 0.000001 BFGS: 155 15:45:27 -350.061196 0.000003 BFGS: 156 15:45:27 -350.061196 0.000000 BFGS: 157 15:45:27 -350.061198 0.000001 BFGS: 158 15:45:27 -350.061199 0.000001 BFGS: 159 15:45:27 -350.061198 0.000001 BFGS: 160 15:45:27 -350.061197 0.000001 BFGS: 161 15:45:27 -350.061198 0.000001 BFGS: 162 15:45:27 -350.061196 0.000001 BFGS: 163 15:45:27 -350.061198 0.000001 BFGS: 164 15:45:27 -350.061197 0.000001 BFGS: 165 15:45:27 -350.061198 0.000001 BFGS: 166 15:45:27 -350.061196 0.000001 BFGS: 167 15:45:28 -350.061197 0.000001 BFGS: 168 15:45:28 -350.061198 0.000001 BFGS: 169 15:45:28 -350.061198 0.000001 BFGS: 170 15:45:28 -350.061196 0.000001 BFGS: 171 15:45:28 -350.061198 0.000001 BFGS: 172 15:45:28 -350.061197 0.000001 BFGS: 173 15:45:28 -350.061198 0.000001 BFGS: 174 15:45:28 -350.061198 0.000001 BFGS: 175 15:45:28 -350.061196 0.000001 BFGS: 176 15:45:28 -350.061198 0.000001 BFGS: 177 15:45:28 -350.061197 0.000001 BFGS: 178 15:45:29 -350.061198 0.000001 BFGS: 179 15:45:29 -350.061198 0.000001 BFGS: 180 15:45:29 -350.061199 0.000000 BFGS: 181 15:45:29 -350.061197 0.000001 BFGS: 182 15:45:29 -350.061198 0.000001 BFGS: 183 15:45:29 -350.061197 0.000000 BFGS: 184 15:45:29 -350.061201 0.000017 BFGS: 185 15:45:29 -350.061197 0.000001 BFGS: 186 15:45:29 -350.061197 0.000001 BFGS: 187 15:45:29 -350.061198 0.000001 BFGS: 188 15:45:29 -350.061197 0.000001 BFGS: 189 15:45:29 -350.061197 0.000000 BFGS: 190 15:45:29 -350.061197 0.000000 BFGS: 191 15:45:29 -350.061197 0.000000 BFGS: 192 15:45:29 -350.061198 0.000000 BFGS: 193 15:45:29 -350.061198 0.000000 BFGS: 194 15:45:29 -350.061197 0.000000 BFGS: 195 15:45:29 -350.061196 0.000000 BFGS: 196 15:45:29 -350.061198 0.000000 BFGS: 197 15:45:29 -350.061197 0.000000 BFGS: 198 15:45:29 -350.061197 0.000000 BFGS: 199 15:45:30 -350.061199 0.000000 BFGS: 200 15:45:30 -350.061197 0.000000 BFGS: 201 15:45:30 -350.061199 0.000017 BFGS: 202 15:45:30 -350.061197 0.000000 BFGS: 203 15:45:30 -350.061199 0.000001 BFGS: 204 15:45:30 -350.061198 0.000000 BFGS: 205 15:45:30 -350.061197 0.000000 BFGS: 206 15:45:30 -350.061199 0.000000 BFGS: 207 15:45:30 -350.061196 0.000000 BFGS: 208 15:45:30 -350.061197 0.000001 BFGS: 209 15:45:30 -350.061198 0.000000 BFGS: 210 15:45:30 -350.061196 0.000000 BFGS: 211 15:45:31 -350.061198 0.000000 BFGS: 212 15:45:31 -350.061202 0.000017 BFGS: 213 15:45:31 -350.061197 0.000001 BFGS: 214 15:45:31 -350.061198 0.000000 BFGS: 215 15:45:31 -350.061198 0.000000 BFGS: 216 15:45:31 -350.061199 0.000000 BFGS: 217 15:45:31 -350.061195 0.000001 BFGS: 218 15:45:31 -350.061199 0.000001 BFGS: 219 15:45:31 -350.061196 0.000001 BFGS: 220 15:45:31 -350.061200 0.000017 BFGS: 221 15:45:31 -350.061198 0.000000 BFGS: 222 15:45:31 -350.061198 0.000001 BFGS: 223 15:45:31 -350.061197 0.000001 BFGS: 224 15:45:32 -350.061199 0.000001 BFGS: 225 15:45:32 -350.061198 0.000017 BFGS: 226 15:45:32 -350.061199 0.000001 BFGS: 227 15:45:32 -350.061198 0.000000 BFGS: 228 15:45:32 -350.061199 0.000001 BFGS: 229 15:45:32 -350.061197 0.000001 BFGS: 230 15:45:32 -350.061197 0.000001 BFGS: 231 15:45:33 -350.061197 0.000001 BFGS: 232 15:45:33 -350.061198 0.000001 BFGS: 233 15:45:33 -350.061195 0.000001 BFGS: 234 15:45:34 -350.061199 0.000001 BFGS: 235 15:45:34 -350.061196 0.000001 BFGS: 236 15:45:34 -350.061197 0.000001 BFGS: 237 15:45:34 -350.061197 0.000001 BFGS: 238 15:45:34 -350.061199 0.000001 BFGS: 239 15:45:34 -350.061195 0.000001 BFGS: 240 15:45:35 -350.061198 0.000001 BFGS: 241 15:45:35 -350.061197 0.000000 BFGS: 242 15:45:35 -350.061196 0.000001 BFGS: 243 15:45:35 -350.061197 0.000000 BFGS: 244 15:45:35 -350.061199 0.000000 BFGS: 245 15:45:36 -350.061197 0.000000 BFGS: 246 15:45:36 -350.061198 0.000001 BFGS: 247 15:45:36 -350.061197 0.000000 BFGS: 248 15:45:37 -350.061197 0.000000 BFGS: 249 15:45:37 -350.061197 0.000000 BFGS: 250 15:45:37 -350.061198 0.000001 BFGS: 251 15:45:38 -350.061197 0.000001 BFGS: 252 15:45:38 -350.061198 0.000001 BFGS: 253 15:45:39 -350.061196 0.000001 BFGS: 254 15:45:39 -350.061198 0.000001 BFGS: 255 15:45:39 -350.061197 0.000001 BFGS: 256 15:45:39 -350.061196 0.000001 BFGS: 257 15:45:39 -350.061197 0.000000 BFGS: 258 15:45:40 -350.061199 0.000000 BFGS: 259 15:45:40 -350.061196 0.000001 BFGS: 260 15:45:40 -350.061196 0.000001 BFGS: 261 15:45:40 -350.061197 0.000000 BFGS: 262 15:45:41 -350.061199 0.000001 BFGS: 263 15:45:41 -350.061201 0.000017 BFGS: 264 15:45:41 -350.061198 0.000001 BFGS: 265 15:45:41 -350.061197 0.000001 BFGS: 266 15:45:41 -350.061199 0.000001 BFGS: 267 15:45:41 -350.061195 0.000001 BFGS: 268 15:45:42 -350.061199 0.000001 BFGS: 269 15:45:42 -350.061197 0.000001 BFGS: 270 15:45:42 -350.061197 0.000001 BFGS: 271 15:45:42 -350.061197 0.000001 BFGS: 272 15:45:42 -350.061199 0.000001 BFGS: 273 15:45:42 -350.061196 0.000001 BFGS: 274 15:45:42 -350.061198 0.000001 BFGS: 275 15:45:42 -350.061196 0.000001 BFGS: 276 15:45:42 -350.061198 0.000001 BFGS: 277 15:45:42 -350.061195 0.000001 BFGS: 278 15:45:43 -350.061197 0.000001 BFGS: 279 15:45:43 -350.061199 0.000000 BFGS: 280 15:45:43 -350.061197 0.000000 BFGS: 281 15:45:43 -350.061197 0.000001 BFGS: 282 15:45:44 -350.061197 0.000000 BFGS: 283 15:45:44 -350.061196 0.000001 BFGS: 284 15:45:44 -350.061197 0.000000 BFGS: 285 15:45:44 -350.061199 0.000000 BFGS: 286 15:45:44 -350.061197 0.000000 BFGS: 287 15:45:44 -350.061195 0.000001 BFGS: 288 15:45:45 -350.061197 0.000000 BFGS: 289 15:45:45 -350.061199 0.000001 BFGS: 290 15:45:45 -350.061195 0.000001 BFGS: 291 15:45:45 -350.061201 0.000017 BFGS: 292 15:45:45 -350.061198 0.000001 BFGS: 293 15:45:46 -350.061197 0.000001 BFGS: 294 15:45:46 -350.061196 0.000001 BFGS: 295 15:45:46 -350.061198 0.000001 BFGS: 296 15:45:46 -350.061195 0.000001 BFGS: 297 15:45:46 -350.061198 0.000001 BFGS: 298 15:45:46 -350.061197 0.000001 BFGS: 299 15:45:47 -350.061197 0.000001 BFGS: 300 15:45:47 -350.061196 0.000001 BFGS: 301 15:45:47 -350.061198 0.000001 BFGS: 302 15:45:47 -350.061201 0.000017 BFGS: 303 15:45:48 -350.061199 0.000001 BFGS: 304 15:45:48 -350.061197 0.000001 BFGS: 305 15:45:48 -350.061197 0.000001 BFGS: 306 15:45:48 -350.061195 0.000001 BFGS: 307 15:45:48 -350.061198 0.000001 BFGS: 308 15:45:48 -350.061197 0.000001 BFGS: 309 15:45:49 -350.061198 0.000001 BFGS: 310 15:45:49 -350.061195 0.000001 BFGS: 311 15:45:49 -350.061198 0.000001 BFGS: 312 15:45:49 -350.061198 0.000001 BFGS: 313 15:45:49 -350.061199 0.000017 BFGS: 314 15:45:49 -350.061199 0.000001 BFGS: 315 15:45:50 -350.061197 0.000001 BFGS: 316 15:45:50 -350.061198 0.000001 BFGS: 317 15:45:50 -350.061195 0.000001 BFGS: 318 15:45:50 -350.061198 0.000001 BFGS: 319 15:45:51 -350.061197 0.000001 BFGS: 320 15:45:51 -350.061197 0.000001 BFGS: 321 15:45:51 -350.061197 0.000001 BFGS: 322 15:45:51 -350.061197 0.000001 BFGS: 323 15:45:51 -350.061196 0.000001 BFGS: 324 15:45:51 -350.061197 0.000001 BFGS: 325 15:45:51 -350.061198 0.000001 BFGS: 326 15:45:52 -350.061197 0.000001 BFGS: 327 15:45:52 -350.061199 0.000017 BFGS: 328 15:45:52 -350.061197 0.000001 BFGS: 329 15:45:52 -350.061197 0.000001 BFGS: 330 15:45:52 -350.061197 0.000001 BFGS: 331 15:45:52 -350.061197 0.000001 BFGS: 332 15:45:52 -350.061198 0.000001 BFGS: 333 15:45:53 -350.061197 0.000001 BFGS: 334 15:45:53 -350.061197 0.000001 BFGS: 335 15:45:53 -350.061195 0.000001 BFGS: 336 15:45:53 -350.061197 0.000001 BFGS: 337 15:45:53 -350.061198 0.000001 BFGS: 338 15:45:54 -350.061200 0.000017 BFGS: 339 15:45:54 -350.061198 0.000001 BFGS: 340 15:45:55 -350.061198 0.000001 BFGS: 341 15:45:55 -350.061197 0.000001 BFGS: 342 15:45:55 -350.061195 0.000001 BFGS: 343 15:45:55 -350.061198 0.000001 BFGS: 344 15:45:56 -350.061197 0.000001 BFGS: 345 15:45:56 -350.061197 0.000001 BFGS: 346 15:45:56 -350.061194 0.000001 BFGS: 347 15:45:56 -350.061198 0.000001 BFGS: 348 15:45:56 -350.061197 0.000001 BFGS: 349 15:45:56 -350.061198 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0.000001 BFGS: 9906 15:52:53 -350.061204 0.000016 BFGS: 9907 15:52:53 -350.061195 0.000002 BFGS: 9908 15:52:53 -350.061197 0.000002 BFGS: 9909 15:52:53 -350.061200 0.000002 BFGS: 9910 15:52:53 -350.061198 0.000002 BFGS: 9911 15:52:53 -350.061200 0.000001 BFGS: 9912 15:52:53 -350.061201 0.000016 BFGS: 9913 15:52:53 -350.061196 0.000002 BFGS: 9914 15:52:53 -350.061197 0.000002 BFGS: 9915 15:52:53 -350.061198 0.000002 BFGS: 9916 15:52:53 -350.061197 0.000002 BFGS: 9917 15:52:53 -350.061197 0.000002 BFGS: 9918 15:52:53 -350.061199 0.000002 BFGS: 9919 15:52:53 -350.061197 0.000002 BFGS: 9920 15:52:54 -350.061198 0.000002 BFGS: 9921 15:52:54 -350.061199 0.000001 BFGS: 9922 15:52:54 -350.061201 0.000016 BFGS: 9923 15:52:54 -350.061195 0.000002 BFGS: 9924 15:52:54 -350.061199 0.000002 BFGS: 9925 15:52:54 -350.061197 0.000002 BFGS: 9926 15:52:54 -350.061196 0.000002 BFGS: 9927 15:52:54 -350.061200 0.000002 BFGS: 9928 15:52:54 -350.061198 0.000002 BFGS: 9929 15:52:54 -350.061201 0.000001 BFGS: 9930 15:52:54 -350.061196 0.000002 BFGS: 9931 15:52:54 -350.061199 0.000001 BFGS: 9932 15:52:54 -350.061197 0.000002 BFGS: 9933 15:52:54 -350.061204 0.000016 BFGS: 9934 15:52:54 -350.061195 0.000002 BFGS: 9935 15:52:54 -350.061197 0.000002 BFGS: 9936 15:52:54 -350.061195 0.000002 BFGS: 9937 15:52:54 -350.061197 0.000002 BFGS: 9938 15:52:54 -350.061199 0.000002 BFGS: 9939 15:52:54 -350.061198 0.000002 BFGS: 9940 15:52:54 -350.061200 0.000002 BFGS: 9941 15:52:54 -350.061197 0.000002 BFGS: 9942 15:52:54 -350.061201 0.000001 BFGS: 9943 15:52:54 -350.061198 0.000002 BFGS: 9944 15:52:54 -350.061197 0.000001 BFGS: 9945 15:52:54 -350.061198 0.000002 BFGS: 9946 15:52:54 -350.061201 0.000001 BFGS: 9947 15:52:54 -350.061201 0.000001 BFGS: 9948 15:52:54 -350.061198 0.000002 BFGS: 9949 15:52:54 -350.061197 0.000001 BFGS: 9950 15:52:54 -350.061201 0.000001 BFGS: 9951 15:52:54 -350.061198 0.000001 BFGS: 9952 15:52:54 -350.061201 0.000001 BFGS: 9953 15:52:54 -350.061201 0.000001 BFGS: 9954 15:52:54 -350.061201 0.000001 BFGS: 9955 15:52:54 -350.061197 0.000001 BFGS: 9956 15:52:55 -350.061201 0.000001 BFGS: 9957 15:52:55 -350.061201 0.000001 BFGS: 9958 15:52:55 -350.061200 0.000001 BFGS: 9959 15:52:55 -350.061202 0.000017 BFGS: 9960 15:52:55 -350.061199 0.000002 BFGS: 9961 15:52:55 -350.061197 0.000001 BFGS: 9962 15:52:55 -350.061201 0.000001 BFGS: 9963 15:52:55 -350.061198 0.000002 BFGS: 9964 15:52:55 -350.061200 0.000001 BFGS: 9965 15:52:55 -350.061198 0.000001 BFGS: 9966 15:52:55 -350.061203 0.000017 BFGS: 9967 15:52:55 -350.061196 0.000002 BFGS: 9968 15:52:55 -350.061200 0.000002 BFGS: 9969 15:52:55 -350.061197 0.000002 BFGS: 9970 15:52:55 -350.061197 0.000002 BFGS: 9971 15:52:55 -350.061200 0.000001 BFGS: 9972 15:52:55 -350.061198 0.000002 BFGS: 9973 15:52:55 -350.061201 0.000001 BFGS: 9974 15:52:55 -350.061200 0.000001 BFGS: 9975 15:52:55 -350.061195 0.000001 BFGS: 9976 15:52:55 -350.061204 0.000016 BFGS: 9977 15:52:55 -350.061196 0.000002 BFGS: 9978 15:52:55 -350.061197 0.000002 BFGS: 9979 15:52:55 -350.061200 0.000002 BFGS: 9980 15:52:55 -350.061201 0.000016 BFGS: 9981 15:52:55 -350.061195 0.000002 BFGS: 9982 15:52:55 -350.061195 0.000002 BFGS: 9983 15:52:55 -350.061197 0.000002 BFGS: 9984 15:52:55 -350.061197 0.000002 BFGS: 9985 15:52:55 -350.061198 0.000002 BFGS: 9986 15:52:55 -350.061198 0.000002 BFGS: 9987 15:52:55 -350.061196 0.000002 BFGS: 9988 15:52:55 -350.061203 0.000016 BFGS: 9989 15:52:55 -350.061195 0.000002 BFGS: 9990 15:52:55 -350.061196 0.000002 BFGS: 9991 15:52:55 -350.061198 0.000002 BFGS: 9992 15:52:56 -350.061197 0.000002 BFGS: 9993 15:52:56 -350.061197 0.000002 BFGS: 9994 15:52:56 -350.061194 0.000001 BFGS: 9995 15:52:56 -350.061198 0.000002 BFGS: 9996 15:52:56 -350.061200 0.000016 BFGS: 9997 15:52:56 -350.061194 0.000002 BFGS: 9998 15:52:56 -350.061197 0.000002 BFGS: 9999 15:52:56 -350.061197 0.000002 BFGS: 10000 15:52:56 -350.061197 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0959215398124736e-06 eV/Angstrom Maximum stress component: 3.304206245783876e-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 = [[4.22333390e-01 1.49062211e-01 7.91552155e-01] [5.77666610e-01 1.49062211e-01 2.08447845e-01] [9.22333390e-01 6.49062211e-01 7.91552155e-01] [7.76666103e-02 6.49062211e-01 2.08447845e-01] [6.35751528e-01 7.89315719e-01 8.75113990e-01] [3.64248472e-01 7.89315719e-01 1.24886010e-01] [1.35751528e-01 2.89315719e-01 8.75113990e-01] [8.64248472e-01 2.89315719e-01 1.24886010e-01] [7.86581976e-01 5.63215495e-02 5.41783739e-01] [2.13418024e-01 5.63215495e-02 4.58216261e-01] [2.86581976e-01 5.56321550e-01 5.41783739e-01] [7.13418024e-01 5.56321550e-01 4.58216261e-01] [2.06207820e-16 4.63027492e-01 1.62300104e-16] [5.00000000e-01 9.63027492e-01 1.62372450e-16] [7.32398354e-01 2.65835936e-01 3.33333214e-01] [2.67601646e-01 2.65835936e-01 6.66666786e-01] [2.32398354e-01 7.65835936e-01 3.33333214e-01] [7.67601646e-01 7.65835936e-01 6.66666786e-01]] cellpar = Cell([[8.557456337934461, -1.0390514577938166e-18, -0.03225253429521826], [-5.987370736470238e-19, 4.940671943668378, 1.2323209651321896e-19], [0.02051407590396502, 1.3279140865227298e-19, 5.448562340778474]]) forces = [[-9.11660599e-08 -1.12329549e-06 4.95949200e-09] [ 9.11660599e-08 -1.12329549e-06 -4.95949200e-09] [-9.11660599e-08 -1.12329549e-06 4.95949200e-09] [ 9.11660599e-08 -1.12329549e-06 -4.95949200e-09] [-4.84417017e-07 -2.17647048e-07 -2.80345698e-08] [ 4.84417017e-07 -2.17647048e-07 2.80345698e-08] [-4.84417017e-07 -2.17647048e-07 -2.80345698e-08] [ 4.84417017e-07 -2.17647048e-07 2.80345698e-08] [-2.43778749e-08 4.94940452e-07 -4.60914708e-08] [ 2.43778749e-08 4.94940452e-07 4.60914708e-08] [-2.43778749e-08 4.94940452e-07 -4.60914708e-08] [ 2.43778749e-08 4.94940452e-07 4.60914708e-08] [-1.72435577e-25 1.42290774e-06 3.54906997e-26] [-1.72435577e-25 1.42290774e-06 3.54906997e-26] [-2.09592154e-06 1.34548218e-07 -1.32059089e-07] [ 2.09592154e-06 1.34548218e-07 1.32059089e-07] [-2.09592154e-06 1.34548218e-07 -1.32059089e-07] [ 2.09592154e-06 1.34548218e-07 1.32059089e-07]] stress = [-4.58073110e-09 -1.16818563e-09 -3.30420625e-08 5.15268209e-28 4.15331778e-09 -5.09441436e-28] energy per atom = -19.447844293432972 =============================================== 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.