element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] 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 = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 18:56:25 -1468.013719 1.328477 BFGS: 1 18:56:26 -1469.494904 0.804008 BFGS: 2 18:56:26 -1470.061245 0.436722 BFGS: 3 18:56:27 -1470.270563 0.360442 BFGS: 4 18:56:28 -1470.311614 0.378062 BFGS: 5 18:56:28 -1470.318584 0.377806 BFGS: 6 18:56:29 -1470.345411 0.375995 BFGS: 7 18:56:29 -1470.381850 0.374307 BFGS: 8 18:56:30 -1470.416300 0.371675 BFGS: 9 18:56:30 -1470.448891 0.366412 BFGS: 10 18:56:31 -1470.480155 0.357851 BFGS: 11 18:56:31 -1470.510929 0.346294 BFGS: 12 18:56:32 -1470.538192 0.332419 BFGS: 13 18:56:32 -1470.568952 0.316846 BFGS: 14 18:56:33 -1470.599843 0.300015 BFGS: 15 18:56:33 -1470.630434 0.282241 BFGS: 16 18:56:34 -1470.657682 0.273719 BFGS: 17 18:56:34 -1470.687517 0.268477 BFGS: 18 18:56:34 -1470.716585 0.259508 BFGS: 19 18:56:35 -1470.744706 0.247225 BFGS: 20 18:56:36 -1470.771252 0.231971 BFGS: 21 18:56:36 -1470.795691 0.214043 BFGS: 22 18:56:36 -1470.818461 0.193683 BFGS: 23 18:56:37 -1470.838871 0.171085 BFGS: 24 18:56:37 -1470.857015 0.146397 BFGS: 25 18:56:38 -1470.853276 0.119716 BFGS: 26 18:56:38 -1470.853055 0.091466 BFGS: 27 18:56:39 -1470.861653 0.061449 BFGS: 28 18:56:39 -1470.866259 0.043825 BFGS: 29 18:56:40 -1470.864984 0.045116 BFGS: 30 18:56:40 -1470.866196 0.042403 BFGS: 31 18:56:40 -1470.870872 0.060898 BFGS: 32 18:56:41 -1470.875874 0.074577 BFGS: 33 18:56:41 -1470.881320 0.075609 BFGS: 34 18:56:42 -1470.884938 0.062718 BFGS: 35 18:56:42 -1470.888983 0.040419 BFGS: 36 18:56:42 -1470.892499 0.055555 BFGS: 37 18:56:42 -1470.894057 0.053234 BFGS: 38 18:56:42 -1470.895366 0.039159 BFGS: 39 18:56:43 -1470.896331 0.020895 BFGS: 40 18:56:43 -1470.897254 0.017406 BFGS: 41 18:56:44 -1470.898166 0.022421 BFGS: 42 18:56:44 -1470.898846 0.022946 BFGS: 43 18:56:44 -1470.899507 0.020792 BFGS: 44 18:56:45 -1470.900384 0.015626 BFGS: 45 18:56:45 -1470.901608 0.016512 BFGS: 46 18:56:45 -1470.903038 0.012545 BFGS: 47 18:56:45 -1470.903367 0.009949 BFGS: 48 18:56:45 -1470.903408 0.010896 BFGS: 49 18:56:45 -1470.903405 0.010603 BFGS: 50 18:56:46 -1470.903361 0.010268 BFGS: 51 18:56:46 -1470.903385 0.009611 BFGS: 52 18:56:46 -1470.903389 0.008799 BFGS: 53 18:56:46 -1470.903414 0.007644 BFGS: 54 18:56:46 -1470.903419 0.011480 BFGS: 55 18:56:46 -1470.903527 0.017219 BFGS: 56 18:56:46 -1470.903959 0.022654 BFGS: 57 18:56:47 -1470.908112 0.025771 BFGS: 58 18:56:47 -1470.908651 0.027477 BFGS: 59 18:56:47 -1470.909109 0.028284 BFGS: 60 18:56:47 -1470.909675 0.028434 BFGS: 61 18:56:47 -1470.910181 0.028081 BFGS: 62 18:56:47 -1470.910702 0.027331 BFGS: 63 18:56:48 -1470.911195 0.026271 BFGS: 64 18:56:48 -1470.911713 0.024966 BFGS: 65 18:56:48 -1470.912371 0.023472 BFGS: 66 18:56:48 -1470.924997 0.022013 BFGS: 67 18:56:48 -1470.925342 0.020726 BFGS: 68 18:56:49 -1470.925739 0.019315 BFGS: 69 18:56:49 -1470.926020 0.017806 BFGS: 70 18:56:49 -1470.926441 0.016214 BFGS: 71 18:56:49 -1470.926825 0.014555 BFGS: 72 18:56:50 -1470.927156 0.012842 BFGS: 73 18:56:50 -1470.927372 0.011086 BFGS: 74 18:56:51 -1470.927540 0.009303 BFGS: 75 18:56:51 -1470.924546 0.007445 BFGS: 76 18:56:52 -1470.924541 0.005801 BFGS: 77 18:56:52 -1470.924585 0.004046 BFGS: 78 18:56:52 -1470.925106 0.002261 BFGS: 79 18:56:53 -1470.925094 0.000449 BFGS: 80 18:56:53 -1470.925070 0.000026 BFGS: 81 18:56:53 -1470.925073 0.000009 BFGS: 82 18:56:54 -1470.925087 0.000003 BFGS: 83 18:56:54 -1470.925031 0.000002 BFGS: 84 18:56:54 -1470.925064 0.000001 BFGS: 85 18:56:55 -1470.925065 0.000000 BFGS: 86 18:56:55 -1470.925058 0.000004 BFGS: 87 18:56:55 -1470.925057 0.000001 BFGS: 88 18:56:56 -1470.925052 0.000001 BFGS: 89 18:56:56 -1470.925094 0.000003 BFGS: 90 18:56:57 -1470.925091 0.000000 BFGS: 91 18:56:57 -1470.925082 0.000001 BFGS: 92 18:56:58 -1470.925075 0.000001 BFGS: 93 18:56:58 -1470.925083 0.000000 BFGS: 94 18:56:59 -1470.925068 0.000004 BFGS: 95 18:56:59 -1470.925073 0.000013 BFGS: 96 18:56:59 -1470.925055 0.000001 BFGS: 97 18:57:00 -1470.925080 0.000005 BFGS: 98 18:57:00 -1470.925092 0.000000 BFGS: 99 18:57:01 -1470.925073 0.000000 BFGS: 100 18:57:01 -1470.925085 0.000000 BFGS: 101 18:57:01 -1470.925084 0.000000 BFGS: 102 18:57:01 -1470.925083 0.000000 BFGS: 103 18:57:02 -1470.925054 0.000004 BFGS: 104 18:57:02 -1470.925060 0.000000 BFGS: 105 18:57:02 -1470.925058 0.000000 BFGS: 106 18:57:02 -1470.925060 0.000000 BFGS: 107 18:57:03 -1470.925060 0.000000 BFGS: 108 18:57:03 -1470.925046 0.000004 BFGS: 109 18:57:03 -1470.925074 0.000143 BFGS: 110 18:57:04 -1470.925060 0.000000 BFGS: 111 18:57:04 -1470.925060 0.000000 BFGS: 112 18:57:04 -1470.925061 0.000000 BFGS: 113 18:57:04 -1470.925057 0.000000 BFGS: 114 18:57:05 -1470.925054 0.000000 BFGS: 115 18:57:05 -1470.925089 0.000001 BFGS: 116 18:57:05 -1470.925063 0.000000 BFGS: 117 18:57:05 -1470.925056 0.000000 BFGS: 118 18:57:06 -1470.925035 0.000004 BFGS: 119 18:57:06 -1470.925056 0.000000 BFGS: 120 18:57:07 -1470.925057 0.000000 BFGS: 121 18:57:07 -1470.925065 0.000000 BFGS: 122 18:57:08 -1470.925057 0.000000 BFGS: 123 18:57:09 -1470.925056 0.000000 BFGS: 124 18:57:09 -1470.925056 0.000000 BFGS: 125 18:57:10 -1470.925057 0.000000 BFGS: 126 18:57:10 -1470.925057 0.000000 BFGS: 127 18:57:10 -1470.925043 0.000004 BFGS: 128 18:57:11 -1470.925060 0.000000 BFGS: 129 18:57:11 -1470.925058 0.000000 BFGS: 130 18:57:11 -1470.925058 0.000000 BFGS: 131 18:57:12 -1470.925058 0.000000 BFGS: 132 18:57:13 -1470.925058 0.000000 BFGS: 133 18:57:14 -1470.925058 0.000000 BFGS: 134 18:57:14 -1470.925057 0.000000 BFGS: 135 18:57:15 -1470.925056 0.000000 BFGS: 136 18:57:17 -1470.925058 0.000000 BFGS: 137 18:57:17 -1470.925057 0.000000 BFGS: 138 18:57:18 -1470.925058 0.000000 BFGS: 139 18:57:18 -1470.925041 0.000004 BFGS: 140 18:57:19 -1470.925058 0.000000 BFGS: 141 18:57:20 -1470.925057 0.000000 BFGS: 142 18:57:20 -1470.925058 0.000000 BFGS: 143 18:57:21 -1470.925058 0.000000 BFGS: 144 18:57:22 -1470.925058 0.000000 BFGS: 145 18:57:23 -1470.925057 0.000000 BFGS: 146 18:57:24 -1470.925058 0.000000 BFGS: 147 18:57:25 -1470.925043 0.000004 BFGS: 148 18:57:25 -1470.925067 0.000000 BFGS: 149 18:57:26 -1470.925058 0.000000 BFGS: 150 18:57:27 -1470.925058 0.000000 BFGS: 151 18:57:27 -1470.925057 0.000000 BFGS: 152 18:57:28 -1470.925058 0.000000 BFGS: 153 18:57:28 -1470.925057 0.000000 BFGS: 154 18:57:29 -1470.925058 0.000000 BFGS: 155 18:57:29 -1470.925043 0.000004 BFGS: 156 18:57:30 -1470.925067 0.000000 BFGS: 157 18:57:30 -1470.925058 0.000000 BFGS: 158 18:57:30 -1470.925057 0.000000 BFGS: 159 18:57:31 -1470.925058 0.000000 BFGS: 160 18:57:31 -1470.925058 0.000000 BFGS: 161 18:57:31 -1470.925057 0.000000 BFGS: 162 18:57:31 -1470.925058 0.000000 BFGS: 163 18:57:32 -1470.925067 0.000000 BFGS: 164 18:57:32 -1470.925057 0.000000 BFGS: 165 18:57:32 -1470.925058 0.000000 BFGS: 166 18:57:32 -1470.925058 0.000000 BFGS: 167 18:57:32 -1470.925057 0.000000 BFGS: 168 18:57:32 -1470.925043 0.000004 BFGS: 169 18:57:32 -1470.925067 0.000000 BFGS: 170 18:57:32 -1470.925058 0.000000 BFGS: 171 18:57:32 -1470.925057 0.000000 BFGS: 172 18:57:32 -1470.925058 0.000000 BFGS: 173 18:57:32 -1470.925057 0.000000 BFGS: 174 18:57:33 -1470.925058 0.000000 BFGS: 175 18:57:33 -1470.925067 0.000000 BFGS: 176 18:57:33 -1470.925057 0.000000 BFGS: 177 18:57:33 -1470.925058 0.000000 BFGS: 178 18:57:33 -1470.925058 0.000000 BFGS: 179 18:57:33 -1470.925057 0.000000 BFGS: 180 18:57:33 -1470.925058 0.000000 BFGS: 181 18:57:33 -1470.925067 0.000000 BFGS: 182 18:57:34 -1470.925057 0.000000 BFGS: 183 18:57:34 -1470.925058 0.000000 BFGS: 184 18:57:35 -1470.925058 0.000000 BFGS: 185 18:57:35 -1470.925057 0.000000 BFGS: 186 18:57:36 -1470.925058 0.000000 BFGS: 187 18:57:36 -1470.925067 0.000000 BFGS: 188 18:57:36 -1470.925057 0.000000 BFGS: 189 18:57:37 -1470.925058 0.000000 BFGS: 190 18:57:38 -1470.925058 0.000000 BFGS: 191 18:57:38 -1470.925057 0.000000 BFGS: 192 18:57:39 -1470.925058 0.000000 BFGS: 193 18:57:40 -1470.925052 0.000005 BFGS: 194 18:57:41 -1470.925058 0.000000 BFGS: 195 18:57:43 -1470.925057 0.000000 BFGS: 196 18:57:43 -1470.925058 0.000000 BFGS: 197 18:57:44 -1470.925057 0.000000 BFGS: 198 18:57:45 -1470.925067 0.000000 BFGS: 199 18:57:45 -1470.925043 0.000004 BFGS: 200 18:57:46 -1470.925058 0.000000 BFGS: 201 18:57:46 -1470.925057 0.000000 BFGS: 202 18:57:47 -1470.925043 0.000004 BFGS: 203 18:57:49 -1470.925067 0.000000 BFGS: 204 18:57:49 -1470.925043 0.000004 BFGS: 205 18:57:50 -1470.925058 0.000000 BFGS: 206 18:57:50 -1470.925057 0.000000 BFGS: 207 18:57:51 -1470.925058 0.000000 BFGS: 208 18:57:51 -1470.925067 0.000000 BFGS: 209 18:57:52 -1470.925057 0.000000 BFGS: 210 18:57:53 -1470.925058 0.000000 BFGS: 211 18:57:53 -1470.925058 0.000000 BFGS: 212 18:57:54 -1470.925057 0.000000 BFGS: 213 18:57:55 -1470.925067 0.000000 BFGS: 214 18:57:55 -1470.925042 0.000004 BFGS: 215 18:57:56 -1470.925058 0.000000 BFGS: 216 18:57:56 -1470.925043 0.000004 BFGS: 217 18:57:57 -1470.925067 0.000000 BFGS: 218 18:57:58 -1470.925057 0.000000 BFGS: 219 18:57:58 -1470.925058 0.000000 BFGS: 220 18:57:59 -1470.925058 0.000000 BFGS: 221 18:58:00 -1470.925057 0.000000 BFGS: 222 18:58:00 -1470.925067 0.000000 BFGS: 223 18:58:01 -1470.925057 0.000000 BFGS: 224 18:58:02 -1470.925058 0.000000 BFGS: 225 18:58:03 -1470.925058 0.000000 BFGS: 226 18:58:03 -1470.925057 0.000000 BFGS: 227 18:58:04 -1470.925052 0.000005 BFGS: 228 18:58:04 -1470.925058 0.000000 BFGS: 229 18:58:05 -1470.925057 0.000000 BFGS: 230 18:58:05 -1470.925058 0.000000 BFGS: 231 18:58:06 -1470.925058 0.000000 BFGS: 232 18:58:06 -1470.925066 0.000000 BFGS: 233 18:58:06 -1470.925058 0.000000 BFGS: 234 18:58:07 -1470.925058 0.000000 BFGS: 235 18:58:08 -1470.925058 0.000000 BFGS: 236 18:58:08 -1470.925057 0.000000 BFGS: 237 18:58:08 -1470.925058 0.000000 BFGS: 238 18:58:09 -1470.925067 0.000000 BFGS: 239 18:58:09 -1470.925057 0.000000 BFGS: 240 18:58:10 -1470.925058 0.000000 BFGS: 241 18:58:10 -1470.925057 0.000000 BFGS: 242 18:58:11 -1470.925058 0.000000 BFGS: 243 18:58:11 -1470.925067 0.000000 BFGS: 244 18:58:12 -1470.925057 0.000000 BFGS: 245 18:58:12 -1470.925058 0.000000 BFGS: 246 18:58:13 -1470.925057 0.000000 BFGS: 247 18:58:13 -1470.925058 0.000000 BFGS: 248 18:58:14 -1470.925067 0.000000 BFGS: 249 18:58:15 -1470.925057 0.000000 BFGS: 250 18:58:15 -1470.925043 0.000004 BFGS: 251 18:58:15 -1470.925058 0.000000 BFGS: 252 18:58:16 -1470.925058 0.000000 BFGS: 253 18:58:16 -1470.925066 0.000000 BFGS: 254 18:58:17 -1470.925043 0.000004 BFGS: 255 18:58:18 -1470.925058 0.000000 BFGS: 256 18:58:18 -1470.925057 0.000000 BFGS: 257 18:58:19 -1470.925067 0.000000 BFGS: 258 18:58:20 -1470.925057 0.000000 BFGS: 259 18:58:20 -1470.925043 0.000004 BFGS: 260 18:58:21 -1470.925058 0.000000 BFGS: 261 18:58:22 -1470.925058 0.000000 BFGS: 262 18:58:22 -1470.925066 0.000000 BFGS: 263 18:58:23 -1470.925058 0.000000 BFGS: 264 18:58:23 -1470.925057 0.000000 BFGS: 265 18:58:24 -1470.925058 0.000000 BFGS: 266 18:58:25 -1470.925058 0.000000 BFGS: 267 18:58:25 -1470.925066 0.000000 BFGS: 268 18:58:26 -1470.925058 0.000000 BFGS: 269 18:58:26 -1470.925057 0.000000 BFGS: 270 18:58:27 -1470.925058 0.000000 BFGS: 271 18:58:27 -1470.925043 0.000004 BFGS: 272 18:58:27 -1470.925052 0.000005 BFGS: 273 18:58:28 -1470.925042 0.000004 BFGS: 274 18:58:28 -1470.925058 0.000000 BFGS: 275 18:58:30 -1470.925058 0.000000 BFGS: 276 18:58:30 -1470.925067 0.000000 BFGS: 277 18:58:31 -1470.925042 0.000004 BFGS: 278 18:58:32 -1470.925058 0.000000 BFGS: 279 18:58:32 -1470.925058 0.000000 BFGS: 280 18:58:33 -1470.925066 0.000000 BFGS: 281 18:58:33 -1470.925058 0.000000 BFGS: 282 18:58:34 -1470.925043 0.000004 BFGS: 283 18:58:34 -1470.925058 0.000000 BFGS: 284 18:58:35 -1470.925057 0.000000 BFGS: 285 18:58:35 -1470.925067 0.000000 BFGS: 286 18:58:35 -1470.925057 0.000000 BFGS: 287 18:58:36 -1470.925043 0.000004 BFGS: 288 18:58:36 -1470.925058 0.000000 BFGS: 289 18:58:37 -1470.925067 0.000000 BFGS: 290 18:58:37 -1470.925057 0.000000 BFGS: 291 18:58:38 -1470.925058 0.000000 BFGS: 292 18:58:39 -1470.925042 0.000004 BFGS: 293 18:58:41 -1470.925067 0.000000 BFGS: 294 18:58:41 -1470.925058 0.000000 BFGS: 295 18:58:42 -1470.925057 0.000000 BFGS: 296 18:58:43 -1470.925058 0.000000 BFGS: 297 18:58:44 -1470.925058 0.000000 BFGS: 298 18:58:44 -1470.925066 0.000000 BFGS: 299 18:58:45 -1470.925058 0.000000 BFGS: 300 18:58:46 -1470.925057 0.000000 BFGS: 301 18:58:46 -1470.925058 0.000000 BFGS: 302 18:58:47 -1470.925043 0.000004 BFGS: 303 18:58:47 -1470.925067 0.000000 BFGS: 304 18:58:48 -1470.925057 0.000000 BFGS: 305 18:58:48 -1470.925058 0.000000 BFGS: 306 18:58:49 -1470.925057 0.000000 BFGS: 307 18:58:50 -1470.925067 0.000000 BFGS: 308 18:58:50 -1470.925042 0.000004 BFGS: 309 18:58:51 -1470.925043 0.000004 BFGS: 310 18:58:52 -1470.925058 0.000000 BFGS: 311 18:58:53 -1470.925067 0.000000 BFGS: 312 18:58:53 -1470.925057 0.000000 BFGS: 313 18:58:54 -1470.925058 0.000000 BFGS: 314 18:58:54 -1470.925057 0.000000 BFGS: 315 18:58:55 -1470.925058 0.000000 BFGS: 316 18:58:55 -1470.925052 0.000005 BFGS: 317 18:58:56 -1470.925057 0.000000 BFGS: 318 18:58:57 -1470.925058 0.000000 BFGS: 319 18:58:58 -1470.925058 0.000000 BFGS: 320 18:58:58 -1470.925058 0.000000 BFGS: 321 18:58:58 -1470.925066 0.000000 BFGS: 322 18:58:58 -1470.925058 0.000000 BFGS: 323 18:58:58 -1470.925057 0.000000 BFGS: 324 18:58:59 -1470.925058 0.000000 BFGS: 325 18:59:00 -1470.925058 0.000000 BFGS: 326 18:59:01 -1470.925066 0.000000 BFGS: 327 18:59:01 -1470.925058 0.000000 BFGS: 328 18:59:02 -1470.925057 0.000000 BFGS: 329 18:59:03 -1470.925058 0.000000 BFGS: 330 18:59:04 -1470.925058 0.000000 BFGS: 331 18:59:04 -1470.925066 0.000000 BFGS: 332 18:59:05 -1470.925058 0.000000 BFGS: 333 18:59:06 -1470.925057 0.000000 BFGS: 334 18:59:06 -1470.925058 0.000000 BFGS: 335 18:59:07 -1470.925058 0.000000 BFGS: 336 18:59:07 -1470.925066 0.000000 BFGS: 337 18:59:08 -1470.925058 0.000000 BFGS: 338 18:59:08 -1470.925057 0.000000 BFGS: 339 18:59:09 -1470.925058 0.000000 BFGS: 340 18:59:09 -1470.925058 0.000000 BFGS: 341 18:59:10 -1470.925066 0.000000 BFGS: 342 18:59:11 -1470.925058 0.000000 BFGS: 343 18:59:12 -1470.925057 0.000000 BFGS: 344 18:59:12 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-1470.925057 0.000000 BFGS: 9932 20:09:25 -1470.925064 0.000000 BFGS: 9933 20:09:26 -1470.925058 0.000000 BFGS: 9934 20:09:26 -1470.925057 0.000000 BFGS: 9935 20:09:26 -1470.925058 0.000000 BFGS: 9936 20:09:27 -1470.925057 0.000000 BFGS: 9937 20:09:27 -1470.925058 0.000000 BFGS: 9938 20:09:27 -1470.925042 0.000004 BFGS: 9939 20:09:27 -1470.925056 0.000000 BFGS: 9940 20:09:28 -1470.925057 0.000000 BFGS: 9941 20:09:28 -1470.925058 0.000000 BFGS: 9942 20:09:29 -1470.925057 0.000000 BFGS: 9943 20:09:29 -1470.925056 0.000000 BFGS: 9944 20:09:29 -1470.925057 0.000000 BFGS: 9945 20:09:30 -1470.925057 0.000000 BFGS: 9946 20:09:30 -1470.925058 0.000000 BFGS: 9947 20:09:31 -1470.925040 0.000004 BFGS: 9948 20:09:31 -1470.925058 0.000000 BFGS: 9949 20:09:32 -1470.925057 0.000000 BFGS: 9950 20:09:33 -1470.925043 0.000004 BFGS: 9951 20:09:33 -1470.925064 0.000000 BFGS: 9952 20:09:34 -1470.925058 0.000000 BFGS: 9953 20:09:35 -1470.925057 0.000000 BFGS: 9954 20:09:35 -1470.925058 0.000000 BFGS: 9955 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BFGS: 9979 20:09:40 -1470.925056 0.000000 BFGS: 9980 20:09:41 -1470.925057 0.000000 BFGS: 9981 20:09:41 -1470.925057 0.000000 BFGS: 9982 20:09:41 -1470.925058 0.000000 BFGS: 9983 20:09:42 -1470.925057 0.000000 BFGS: 9984 20:09:42 -1470.925056 0.000000 BFGS: 9985 20:09:42 -1470.925057 0.000000 BFGS: 9986 20:09:43 -1470.925042 0.000004 BFGS: 9987 20:09:43 -1470.925065 0.000000 BFGS: 9988 20:09:44 -1470.925057 0.000000 BFGS: 9989 20:09:44 -1470.925058 0.000000 BFGS: 9990 20:09:45 -1470.925057 0.000000 BFGS: 9991 20:09:45 -1470.925058 0.000000 BFGS: 9992 20:09:45 -1470.925057 0.000000 BFGS: 9993 20:09:46 -1470.925056 0.000000 BFGS: 9994 20:09:46 -1470.925057 0.000000 BFGS: 9995 20:09:46 -1470.925057 0.000000 BFGS: 9996 20:09:47 -1470.925058 0.000000 BFGS: 9997 20:09:47 -1470.925057 0.000000 BFGS: 9998 20:09:47 -1470.925056 0.000000 BFGS: 9999 20:09:48 -1470.925042 0.000004 BFGS: 10000 20:09:48 -1470.925058 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.026031537901357e-08 eV/Angstrom Maximum stress component: 1.4112243110194242e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.52903232e-01 2.83371977e-30 0.00000000e+00] [1.00000000e+00 2.52903232e-01 1.00000000e+00] [7.47096768e-01 7.47096768e-01 1.00000000e+00] [9.19569899e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.86236566e-01 3.33333333e-01] [4.13763434e-01 8.04301010e-02 3.33333333e-01] [5.86236566e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.19569899e-01 6.66666667e-01] [8.04301010e-02 4.13763434e-01 6.66666667e-01] [7.47096768e-01 1.82420910e-31 0.00000000e+00] [1.00000000e+00 7.47096768e-01 1.00000000e+00] [2.52903232e-01 2.52903232e-01 1.00000000e+00] [4.13763434e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.04301010e-02 3.33333333e-01] [9.19569899e-01 5.86236566e-01 3.33333333e-01] [8.04301010e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.13763434e-01 6.66666667e-01] [5.86236566e-01 9.19569899e-01 6.66666667e-01] [3.61071031e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.61071031e-01 5.00000000e-01] [6.38928969e-01 6.38928969e-01 5.00000000e-01] [2.77376980e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.94404365e-01 8.33333333e-01] [3.05595635e-01 9.72262302e-01 8.33333333e-01] [6.94404365e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.77376980e-02 1.66666667e-01] [9.72262302e-01 3.05595635e-01 1.66666667e-01] [6.38928969e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.38928969e-01 5.00000000e-01] [3.61071031e-01 3.61071031e-01 5.00000000e-01] [3.05595635e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.72262302e-01 8.33333333e-01] [2.77376980e-02 6.94404365e-01 8.33333333e-01] [9.72262302e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.05595635e-01 1.66666667e-01] [6.94404365e-01 2.77376980e-02 1.66666667e-01] [7.85827220e-01 2.14172780e-01 4.63570460e-01] [7.85827220e-01 5.71654440e-01 4.63570460e-01] [4.28345560e-01 2.14172780e-01 4.63570460e-01] [2.14172780e-01 7.85827220e-01 5.36429540e-01] [5.71654440e-01 7.85827220e-01 5.36429540e-01] [2.14172780e-01 4.28345560e-01 5.36429540e-01] [4.52493886e-01 5.47506114e-01 7.96903793e-01] [4.52493886e-01 9.04987773e-01 7.96903793e-01] [9.50122270e-02 5.47506114e-01 7.96903793e-01] [8.80839447e-01 1.19160553e-01 8.69762873e-01] [2.38321106e-01 1.19160553e-01 8.69762873e-01] [8.80839447e-01 7.61678894e-01 8.69762873e-01] [1.19160553e-01 8.80839447e-01 1.30237127e-01] [1.19160553e-01 2.38321106e-01 1.30237127e-01] [7.61678894e-01 8.80839447e-01 1.30237127e-01] [5.47506114e-01 4.52493886e-01 2.03096207e-01] [9.04987773e-01 4.52493886e-01 2.03096207e-01] [5.47506114e-01 9.50122270e-02 2.03096207e-01] [9.01426519e-01 9.85734808e-02 1.21013533e-01] [9.01426519e-01 8.02853038e-01 1.21013533e-01] [1.97146962e-01 9.85734808e-02 1.21013533e-01] [9.85734808e-02 9.01426519e-01 8.78986467e-01] [8.02853038e-01 9.01426519e-01 8.78986467e-01] [9.85734808e-02 1.97146962e-01 8.78986467e-01] [5.68093186e-01 4.31906814e-01 4.54346867e-01] [5.68093186e-01 1.36186372e-01 4.54346867e-01] [8.63813628e-01 4.31906814e-01 4.54346867e-01] [7.65240147e-01 2.34759853e-01 2.12319800e-01] [4.69519705e-01 2.34759853e-01 2.12319800e-01] [7.65240147e-01 5.30480295e-01 2.12319800e-01] [2.34759853e-01 7.65240147e-01 7.87680200e-01] [2.34759853e-01 4.69519705e-01 7.87680200e-01] [5.30480295e-01 7.65240147e-01 7.87680200e-01] [4.31906814e-01 5.68093186e-01 5.45653133e-01] [1.36186372e-01 5.68093186e-01 5.45653133e-01] [4.31906814e-01 8.63813628e-01 5.45653133e-01] [6.66937387e-01 5.59623759e-01 4.39600793e-01] [4.40376241e-01 1.07313627e-01 4.39600793e-01] [8.92686373e-01 3.33062613e-01 4.39600793e-01] [5.59623759e-01 6.66937387e-01 5.60399207e-01] [1.07313627e-01 4.40376241e-01 5.60399207e-01] [3.33062613e-01 8.92686373e-01 5.60399207e-01] [3.33604053e-01 8.92957092e-01 7.72934126e-01] [1.07042908e-01 4.40646961e-01 7.72934126e-01] [5.59353039e-01 6.66395947e-01 7.72934126e-01] [2.26290426e-01 2.70719900e-04 8.93732540e-01] [7.73980294e-01 7.73709574e-01 8.93732540e-01] [9.99729280e-01 2.26019706e-01 8.93732540e-01] [2.70719900e-04 2.26290426e-01 1.06267460e-01] [7.73709574e-01 7.73980294e-01 1.06267460e-01] [2.26019706e-01 9.99729280e-01 1.06267460e-01] [8.92957092e-01 3.33604053e-01 2.27065874e-01] [4.40646961e-01 1.07042908e-01 2.27065874e-01] [6.66395947e-01 5.59353039e-01 2.27065874e-01] [3.33062613e-01 4.40376241e-01 5.60399207e-01] [5.59623759e-01 8.92686373e-01 5.60399207e-01] [1.07313627e-01 6.66937387e-01 5.60399207e-01] [4.40376241e-01 3.33062613e-01 4.39600793e-01] [8.92686373e-01 5.59623759e-01 4.39600793e-01] [6.66937387e-01 1.07313627e-01 4.39600793e-01] [9.99729280e-01 7.73709574e-01 8.93732540e-01] [2.26290426e-01 2.26019706e-01 8.93732540e-01] [7.73980294e-01 2.70719900e-04 8.93732540e-01] [1.07042908e-01 6.66395947e-01 7.72934126e-01] [5.59353039e-01 8.92957092e-01 7.72934126e-01] [3.33604053e-01 4.40646961e-01 7.72934126e-01] [6.66395947e-01 1.07042908e-01 2.27065874e-01] [8.92957092e-01 5.59353039e-01 2.27065874e-01] [4.40646961e-01 3.33604053e-01 2.27065874e-01] [7.73709574e-01 9.99729280e-01 1.06267460e-01] [2.26019706e-01 2.26290426e-01 1.06267460e-01] [2.70719900e-04 7.73980294e-01 1.06267460e-01]] cellpar = Cell([[13.926867083009189, -1.496048181755382e-17, -4.137380495133711e-18], [-6.963433541504593, 12.06102068901524, -3.6590527189737035e-17], [-4.2450570411292825e-18, 2.224668207491087e-15, 14.90429506026576]]) forces = [[-2.23757739e-08 2.83804089e-22 6.64737375e-27] [ 1.11878870e-08 -1.93779887e-08 -8.76637668e-22] [ 1.11878870e-08 1.93779887e-08 1.92866677e-21] [-2.23757739e-08 2.40364439e-26 -1.75332644e-22] [ 1.11878870e-08 -1.93779887e-08 -1.75280503e-22] [ 1.11878870e-08 1.93779887e-08 2.62943501e-22] [-2.23757739e-08 2.40364439e-26 6.64737375e-27] [ 1.11878870e-08 -1.93779887e-08 -8.82117021e-22] [ 1.11878870e-08 1.93779887e-08 1.92866677e-21] [ 2.23757739e-08 -2.40364439e-26 8.76689809e-22] [-1.11878870e-08 1.93779887e-08 1.75333412e-21] [-1.11878870e-08 -1.93779887e-08 2.19180658e-21] [ 2.23757739e-08 8.51316122e-22 5.26011226e-22] [-1.11878870e-08 1.93779887e-08 5.25959085e-22] [-1.11878870e-08 -1.93779887e-08 -1.92866677e-21] [ 2.23757739e-08 -2.40364439e-26 8.76689809e-22] [-1.11878870e-08 1.93779887e-08 1.75881348e-21] [-1.11878870e-08 -1.93779887e-08 2.19180658e-21] [ 1.68344080e-09 8.51338350e-22 8.32861133e-22] [-8.41720402e-10 1.45790250e-09 1.49037955e-21] [-8.41720402e-10 -1.45790250e-09 -7.01352242e-22] [ 1.68344080e-09 -5.67561914e-22 1.05203525e-21] [-8.41720402e-10 1.45790250e-09 2.63004514e-22] [-8.41720402e-10 -1.45790250e-09 -2.67391927e-21] [ 1.68344080e-09 1.13511840e-21 7.45191488e-22] [-8.41720402e-10 1.45790250e-09 1.44380505e-21] [-8.41720402e-10 -1.45790250e-09 -6.13682596e-22] [-1.68344080e-09 -5.67558297e-22 -3.50678533e-21] [ 8.41720402e-10 -1.45790250e-09 -2.63004514e-22] [ 8.41720402e-10 1.45790250e-09 6.57517419e-22] [-1.68344080e-09 -2.83778244e-22 -2.58625405e-21] [ 8.41720402e-10 -1.45790250e-09 -1.49037955e-21] [ 8.41720402e-10 1.45790250e-09 -4.92307575e-27] [-1.68344080e-09 -5.67558297e-22 -2.14790582e-21] [ 8.41720402e-10 -1.45790250e-09 -2.16430015e-22] [ 8.41720402e-10 1.45790250e-09 6.13682596e-22] [-3.03856759e-08 1.75431781e-08 -2.79759715e-08] [-9.03401871e-22 -3.50863563e-08 -2.79759715e-08] [ 3.03856759e-08 1.75431781e-08 -2.79759715e-08] [ 3.03856759e-08 -1.75431781e-08 2.79759715e-08] [-3.03856759e-08 -1.75431781e-08 2.79759715e-08] [ 8.74230580e-23 3.50863563e-08 2.79759715e-08] [-3.03856759e-08 1.75431781e-08 -2.79759715e-08] [ 2.40897924e-22 -3.50863563e-08 -2.79759715e-08] [ 3.03856759e-08 1.75431781e-08 -2.79759715e-08] [ 3.03856759e-08 -1.75431781e-08 2.79759715e-08] [-3.03856759e-08 -1.75431781e-08 2.79759715e-08] [-7.74948920e-23 3.50863563e-08 2.79759715e-08] [-3.03856759e-08 1.75431781e-08 -2.79759715e-08] [-1.67305840e-22 -3.50863563e-08 -2.79759715e-08] [ 3.03856759e-08 1.75431781e-08 -2.79759715e-08] [ 3.03856759e-08 -1.75431781e-08 2.79759715e-08] [-3.03856759e-08 -1.75431781e-08 2.79759715e-08] [-2.62082138e-21 3.50863563e-08 2.79759715e-08] [ 2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [-1.39032664e-21 2.99858742e-08 -1.41001776e-08] [-2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [-2.59685288e-08 1.49929371e-08 1.41001776e-08] [ 2.59685288e-08 1.49929371e-08 1.41001776e-08] [ 6.53951725e-22 -2.99858742e-08 1.41001776e-08] [ 2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [-1.63603466e-21 2.99858742e-08 -1.41001776e-08] [-2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [-2.59685288e-08 1.49929371e-08 1.41001776e-08] [ 2.59685288e-08 1.49929371e-08 1.41001776e-08] [ 8.97994998e-22 -2.99858742e-08 1.41001776e-08] [ 2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [ 1.22942408e-21 2.99858742e-08 -1.41001776e-08] [-2.59685288e-08 -1.49929371e-08 -1.41001776e-08] [-2.59685288e-08 1.49929371e-08 1.41001776e-08] [ 2.59685288e-08 1.49929371e-08 1.41001776e-08] [-2.47490970e-22 -2.99858742e-08 1.41001776e-08] [-5.25179167e-08 4.95569307e-08 -1.96794706e-08] [-1.66586025e-08 -7.02603154e-08 -1.96794706e-08] [ 6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-5.25179167e-08 -4.95569307e-08 1.96794706e-08] [-1.66586025e-08 7.02603154e-08 1.96794706e-08] [-5.25179167e-08 4.95569307e-08 -1.96794706e-08] [-1.66586025e-08 -7.02603154e-08 -1.96794706e-08] [ 6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-5.25179167e-08 -4.95569307e-08 1.96794706e-08] [-1.66586025e-08 7.02603154e-08 1.96794706e-08] [-5.25179167e-08 4.95569307e-08 -1.96794706e-08] [-1.66586025e-08 -7.02603154e-08 -1.96794706e-08] [ 6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-5.25179167e-08 -4.95569307e-08 1.96794706e-08] [-1.66586025e-08 7.02603154e-08 1.96794706e-08] [ 5.25179167e-08 -4.95569307e-08 1.96794706e-08] [ 1.66586025e-08 7.02603154e-08 1.96794706e-08] [-6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 5.25179167e-08 4.95569307e-08 -1.96794706e-08] [ 1.66586025e-08 -7.02603154e-08 -1.96794706e-08] [ 5.25179167e-08 -4.95569307e-08 1.96794706e-08] [ 1.66586025e-08 7.02603154e-08 1.96794706e-08] [-6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 5.25179167e-08 4.95569307e-08 -1.96794706e-08] [ 1.66586025e-08 -7.02603154e-08 -1.96794706e-08] [ 5.25179167e-08 -4.95569307e-08 1.96794706e-08] [ 1.66586025e-08 7.02603154e-08 1.96794706e-08] [-6.91765193e-08 -2.07033847e-08 1.96794706e-08] [-6.91765193e-08 2.07033847e-08 -1.96794706e-08] [ 5.25179167e-08 4.95569307e-08 -1.96794706e-08] [ 1.66586025e-08 -7.02603154e-08 -1.96794706e-08]] stress = [-7.59724902e-11 -7.59724902e-11 1.41122431e-09 4.11111277e-25 1.37315513e-25 8.50616941e-27] energy per atom = -13.61967646313826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0