element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 01:52:52 -1844.657375 3.2807 BFGS: 1 01:52:52 -1849.087289 1.2420 BFGS: 2 01:52:52 -1850.154795 0.7128 BFGS: 3 01:52:52 -1850.734402 0.5561 BFGS: 4 01:52:52 -1850.910718 0.3991 BFGS: 5 01:52:52 -1850.983378 0.2851 BFGS: 6 01:52:52 -1851.019890 0.1701 BFGS: 7 01:52:52 -1851.038777 0.1702 BFGS: 8 01:52:52 -1851.047324 0.1673 BFGS: 9 01:52:52 -1851.054002 0.1669 BFGS: 10 01:52:52 -1851.059242 0.1664 BFGS: 11 01:52:52 -1851.065815 0.1662 BFGS: 12 01:52:52 -1851.073457 0.1641 BFGS: 13 01:52:52 -1851.082605 0.1607 BFGS: 14 01:52:52 -1851.089796 0.1558 BFGS: 15 01:52:52 -1851.097515 0.1513 BFGS: 16 01:52:52 -1851.106533 0.1467 BFGS: 17 01:52:52 -1851.115188 0.1421 BFGS: 18 01:52:52 -1851.124781 0.1365 BFGS: 19 01:52:52 -1851.128648 0.1298 BFGS: 20 01:52:52 -1851.134523 0.1206 BFGS: 21 01:52:52 -1851.140532 0.1100 BFGS: 22 01:52:52 -1851.146909 0.1000 BFGS: 23 01:52:52 -1851.150592 0.0930 BFGS: 24 01:52:52 -1851.153664 0.0880 BFGS: 25 01:52:52 -1851.155202 0.0841 BFGS: 26 01:52:52 -1851.158215 0.0800 BFGS: 27 01:52:52 -1851.161258 0.0750 BFGS: 28 01:52:52 -1851.163918 0.0695 BFGS: 29 01:52:52 -1851.167049 0.0697 BFGS: 30 01:52:52 -1851.172089 0.0774 BFGS: 31 01:52:52 -1851.177105 0.0866 BFGS: 32 01:52:52 -1851.181587 0.0818 BFGS: 33 01:52:52 -1851.183501 0.0632 BFGS: 34 01:52:52 -1851.186716 0.0586 BFGS: 35 01:52:52 -1851.188614 0.0472 BFGS: 36 01:52:52 -1851.188987 0.0401 BFGS: 37 01:52:52 -1851.188876 0.0337 BFGS: 38 01:52:52 -1851.188606 0.0384 BFGS: 39 01:52:52 -1851.188639 0.0473 BFGS: 40 01:52:53 -1851.189575 0.0411 BFGS: 41 01:52:53 -1851.190355 0.0316 BFGS: 42 01:52:53 -1851.191317 0.0345 BFGS: 43 01:52:53 -1851.192643 0.0314 BFGS: 44 01:52:53 -1851.193765 0.0383 BFGS: 45 01:52:53 -1851.193518 0.0346 BFGS: 46 01:52:53 -1851.194223 0.0348 BFGS: 47 01:52:53 -1851.194862 0.0358 BFGS: 48 01:52:53 -1851.195510 0.0366 BFGS: 49 01:52:53 -1851.196046 0.0371 BFGS: 50 01:52:53 -1851.196679 0.0372 BFGS: 51 01:52:53 -1851.198612 0.0370 BFGS: 52 01:52:53 -1851.199473 0.0379 BFGS: 53 01:52:53 -1851.200378 0.0385 BFGS: 54 01:52:53 -1851.199965 0.0371 BFGS: 55 01:52:53 -1851.200818 0.0359 BFGS: 56 01:52:53 -1851.200630 0.0347 BFGS: 57 01:52:53 -1851.201627 0.0354 BFGS: 58 01:52:53 -1851.203509 0.0358 BFGS: 59 01:52:53 -1851.204461 0.0356 BFGS: 60 01:52:53 -1851.207425 0.0555 BFGS: 61 01:52:53 -1851.209837 0.0738 BFGS: 62 01:52:53 -1851.210947 0.0772 BFGS: 63 01:52:53 -1851.213355 0.0694 BFGS: 64 01:52:53 -1851.214275 0.0610 BFGS: 65 01:52:53 -1851.219914 0.0571 BFGS: 66 01:52:53 -1851.224098 0.0474 BFGS: 67 01:52:53 -1851.224362 0.0359 BFGS: 68 01:52:53 -1851.225525 0.0562 BFGS: 69 01:52:53 -1851.226827 0.0640 BFGS: 70 01:52:53 -1851.227993 0.0532 BFGS: 71 01:52:53 -1851.230011 0.0365 BFGS: 72 01:52:53 -1851.230624 0.0354 BFGS: 73 01:52:53 -1851.232465 0.0331 BFGS: 74 01:52:53 -1851.232986 0.0307 BFGS: 75 01:52:53 -1851.234073 0.0289 BFGS: 76 01:52:53 -1851.235872 0.0274 BFGS: 77 01:52:53 -1851.235157 0.0257 BFGS: 78 01:52:53 -1851.235764 0.0254 BFGS: 79 01:52:53 -1851.236333 0.0245 BFGS: 80 01:52:53 -1851.236627 0.0231 BFGS: 81 01:52:54 -1851.236763 0.0229 BFGS: 82 01:52:54 -1851.236904 0.0228 BFGS: 83 01:52:54 -1851.236988 0.0225 BFGS: 84 01:52:54 -1851.237029 0.0222 BFGS: 85 01:52:54 -1851.237768 0.0217 BFGS: 86 01:52:54 -1851.237966 0.0213 BFGS: 87 01:52:54 -1851.238352 0.0246 BFGS: 88 01:52:54 -1851.241732 0.0282 BFGS: 89 01:52:54 -1851.242326 0.0241 BFGS: 90 01:52:54 -1851.242724 0.0172 BFGS: 91 01:52:54 -1851.242988 0.0156 BFGS: 92 01:52:54 -1851.243113 0.0152 BFGS: 93 01:52:54 -1851.243159 0.0154 BFGS: 94 01:52:54 -1851.243208 0.0156 BFGS: 95 01:52:54 -1851.243338 0.0157 BFGS: 96 01:52:54 -1851.243580 0.0180 BFGS: 97 01:52:54 -1851.244056 0.0218 BFGS: 98 01:52:54 -1851.243363 0.0203 BFGS: 99 01:52:54 -1851.243096 0.0157 BFGS: 100 01:52:54 -1851.243222 0.0094 BFGS: 101 01:52:54 -1851.243246 0.0057 BFGS: 102 01:52:54 -1851.243244 0.0039 BFGS: 103 01:52:54 -1851.243251 0.0041 BFGS: 104 01:52:54 -1851.244404 0.0043 BFGS: 105 01:52:54 -1851.244410 0.0063 BFGS: 106 01:52:54 -1851.244432 0.0099 BFGS: 107 01:52:54 -1851.244510 0.0136 BFGS: 108 01:52:54 -1851.244651 0.0140 BFGS: 109 01:52:54 -1851.246094 0.0091 BFGS: 110 01:52:54 -1851.246094 0.0036 BFGS: 111 01:52:54 -1851.246111 0.0017 BFGS: 112 01:52:54 -1851.246117 0.0017 BFGS: 113 01:52:54 -1851.246142 0.0017 BFGS: 114 01:52:54 -1851.246115 0.0017 BFGS: 115 01:52:54 -1851.246127 0.0021 BFGS: 116 01:52:54 -1851.246158 0.0030 BFGS: 117 01:52:54 -1851.246167 0.0043 BFGS: 118 01:52:54 -1851.246161 0.0054 BFGS: 119 01:52:54 -1851.246210 0.0050 BFGS: 120 01:52:54 -1851.246198 0.0026 BFGS: 121 01:52:54 -1851.246212 0.0025 BFGS: 122 01:52:55 -1851.246205 0.0024 BFGS: 123 01:52:55 -1851.246216 0.0024 BFGS: 124 01:52:55 -1851.246195 0.0023 BFGS: 125 01:52:55 -1851.246234 0.0021 BFGS: 126 01:52:55 -1851.246245 0.0019 BFGS: 127 01:52:55 -1851.246262 0.0020 BFGS: 128 01:52:55 -1851.246275 0.0028 BFGS: 129 01:52:55 -1851.245210 0.0028 BFGS: 130 01:52:55 -1851.246421 0.0016 BFGS: 131 01:52:55 -1851.246411 0.0004 BFGS: 132 01:52:55 -1851.246401 0.0001 BFGS: 133 01:52:55 -1851.246409 0.0000 BFGS: 134 01:52:55 -1851.246434 0.0000 BFGS: 135 01:52:55 -1851.246422 0.0000 BFGS: 136 01:52:55 -1851.246421 0.0000 BFGS: 137 01:52:55 -1851.246429 0.0000 BFGS: 138 01:52:55 -1851.246422 0.0000 BFGS: 139 01:52:55 -1851.246419 0.0000 BFGS: 140 01:52:55 -1851.246439 0.0000 BFGS: 141 01:52:55 -1851.246436 0.0000 BFGS: 142 01:52:55 -1851.246420 0.0000 BFGS: 143 01:52:55 -1851.246427 0.0000 BFGS: 144 01:52:55 -1851.246443 0.0000 BFGS: 145 01:52:55 -1851.246425 0.0000 BFGS: 146 01:52:55 -1851.246419 0.0000 BFGS: 147 01:52:55 -1851.246419 0.0000 BFGS: 148 01:52:55 -1851.246430 0.0000 BFGS: 149 01:52:55 -1851.246435 0.0000 BFGS: 150 01:52:55 -1851.246420 0.0000 BFGS: 151 01:52:55 -1851.246403 0.0000 BFGS: 152 01:52:55 -1851.246425 0.0000 BFGS: 153 01:52:56 -1851.246409 0.0000 BFGS: 154 01:52:56 -1851.246430 0.0000 BFGS: 155 01:52:56 -1851.246416 0.0000 BFGS: 156 01:52:56 -1851.246422 0.0000 BFGS: 157 01:52:56 -1851.246415 0.0000 BFGS: 158 01:52:56 -1851.246429 0.0000 BFGS: 159 01:52:56 -1851.246418 0.0000 BFGS: 160 01:52:56 -1851.246437 0.0000 BFGS: 161 01:52:56 -1851.246436 0.0000 BFGS: 162 01:52:56 -1851.246421 0.0000 BFGS: 163 01:52:56 -1851.246421 0.0000 BFGS: 164 01:52:56 -1851.246429 0.0000 BFGS: 165 01:52:56 -1851.246405 0.0000 BFGS: 166 01:52:56 -1851.246431 0.0000 BFGS: 167 01:52:56 -1851.246434 0.0000 BFGS: 168 01:52:56 -1851.246419 0.0000 BFGS: 169 01:52:56 -1851.246424 0.0000 BFGS: 170 01:52:56 -1851.246431 0.0000 BFGS: 171 01:52:56 -1851.246418 0.0000 BFGS: 172 01:52:56 -1851.246425 0.0000 BFGS: 173 01:52:56 -1851.246413 0.0000 BFGS: 174 01:52:56 -1851.246441 0.0000 BFGS: 175 01:52:56 -1851.246406 0.0000 BFGS: 176 01:52:56 -1851.246433 0.0000 BFGS: 177 01:52:56 -1851.246434 0.0000 BFGS: 178 01:52:56 -1851.246431 0.0000 BFGS: 179 01:52:56 -1851.246427 0.0000 BFGS: 180 01:52:56 -1851.246416 0.0000 BFGS: 181 01:52:56 -1851.246414 0.0000 BFGS: 182 01:52:56 -1851.246432 0.0000 BFGS: 183 01:52:56 -1851.246428 0.0000 BFGS: 184 01:52:56 -1851.246423 0.0000 BFGS: 185 01:52:56 -1851.246424 0.0000 BFGS: 186 01:52:56 -1851.246430 0.0000 BFGS: 187 01:52:56 -1851.246434 0.0000 BFGS: 188 01:52:56 -1851.246425 0.0000 BFGS: 189 01:52:56 -1851.246432 0.0000 BFGS: 190 01:52:56 -1851.246430 0.0000 BFGS: 191 01:52:57 -1851.246430 0.0000 BFGS: 192 01:52:57 -1851.246431 0.0000 BFGS: 193 01:52:57 -1851.246427 0.0000 BFGS: 194 01:52:57 -1851.246433 0.0000 BFGS: 195 01:52:57 -1851.246433 0.0000 BFGS: 196 01:52:57 -1851.246429 0.0000 BFGS: 197 01:52:57 -1851.246430 0.0000 BFGS: 198 01:52:57 -1851.246432 0.0000 BFGS: 199 01:52:57 -1851.246429 0.0000 BFGS: 200 01:52:57 -1851.246433 0.0000 BFGS: 201 01:52:57 -1851.246427 0.0000 BFGS: 202 01:52:57 -1851.246439 0.0000 BFGS: 203 01:52:57 -1851.246430 0.0000 BFGS: 204 01:52:57 -1851.246432 0.0000 BFGS: 205 01:52:57 -1851.246430 0.0000 BFGS: 206 01:52:57 -1851.246434 0.0000 BFGS: 207 01:52:57 -1851.246434 0.0000 BFGS: 208 01:52:57 -1851.246429 0.0000 BFGS: 209 01:52:57 -1851.246427 0.0000 BFGS: 210 01:52:57 -1851.246437 0.0000 BFGS: 211 01:52:57 -1851.246436 0.0000 BFGS: 212 01:52:57 -1851.246427 0.0000 BFGS: 213 01:52:57 -1851.246426 0.0000 BFGS: 214 01:52:57 -1851.246438 0.0000 BFGS: 215 01:52:57 -1851.246426 0.0000 BFGS: 216 01:52:57 -1851.246430 0.0000 BFGS: 217 01:52:57 -1851.246436 0.0000 BFGS: 218 01:52:57 -1851.246436 0.0000 BFGS: 219 01:52:57 -1851.246425 0.0000 BFGS: 220 01:52:57 -1851.246432 0.0000 BFGS: 221 01:52:57 -1851.246430 0.0000 BFGS: 222 01:52:57 -1851.246432 0.0000 BFGS: 223 01:52:57 -1851.246426 0.0000 BFGS: 224 01:52:57 -1851.246438 0.0000 BFGS: 225 01:52:57 -1851.246430 0.0000 BFGS: 226 01:52:57 -1851.246434 0.0000 BFGS: 227 01:52:58 -1851.246432 0.0000 BFGS: 228 01:52:58 -1851.246429 0.0000 BFGS: 229 01:52:58 -1851.246434 0.0000 BFGS: 230 01:52:58 -1851.246432 0.0000 BFGS: 231 01:52:58 -1851.246427 0.0000 BFGS: 232 01:52:58 -1851.246430 0.0000 BFGS: 233 01:52:58 -1851.246430 0.0000 BFGS: 234 01:52:58 -1851.246436 0.0000 BFGS: 235 01:52:58 -1851.246429 0.0000 BFGS: 236 01:52:58 -1851.246429 0.0000 BFGS: 237 01:52:58 -1851.246431 0.0000 BFGS: 238 01:52:58 -1851.246433 0.0000 BFGS: 239 01:52:58 -1851.246428 0.0000 BFGS: 240 01:52:58 -1851.246434 0.0000 BFGS: 241 01:52:58 -1851.246432 0.0000 BFGS: 242 01:52:58 -1851.246428 0.0000 BFGS: 243 01:52:58 -1851.246436 0.0000 BFGS: 244 01:52:58 -1851.246430 0.0000 BFGS: 245 01:52:58 -1851.246425 0.0000 BFGS: 246 01:52:58 -1851.246433 0.0000 BFGS: 247 01:52:58 -1851.246435 0.0000 BFGS: 248 01:52:58 -1851.246428 0.0000 BFGS: 249 01:52:58 -1851.246434 0.0000 BFGS: 250 01:52:58 -1851.246432 0.0000 BFGS: 251 01:52:58 -1851.246427 0.0000 BFGS: 252 01:52:58 -1851.246434 0.0000 BFGS: 253 01:52:58 -1851.246428 0.0000 BFGS: 254 01:52:58 -1851.246431 0.0000 BFGS: 255 01:52:58 -1851.246431 0.0000 BFGS: 256 01:52:58 -1851.246433 0.0000 BFGS: 257 01:52:58 -1851.246427 0.0000 BFGS: 258 01:52:58 -1851.246435 0.0000 BFGS: 259 01:52:58 -1851.246428 0.0000 BFGS: 260 01:52:58 -1851.246432 0.0000 BFGS: 261 01:52:58 -1851.246432 0.0000 BFGS: 262 01:52:59 -1851.246430 0.0000 BFGS: 263 01:52:59 -1851.246431 0.0000 BFGS: 264 01:52:59 -1851.246433 0.0000 BFGS: 265 01:52:59 -1851.246431 0.0000 BFGS: 266 01:52:59 -1851.246430 0.0000 BFGS: 267 01:52:59 -1851.246428 0.0000 BFGS: 268 01:52:59 -1851.246435 0.0000 BFGS: 269 01:52:59 -1851.246429 0.0000 BFGS: 270 01:52:59 -1851.246430 0.0000 BFGS: 271 01:52:59 -1851.246433 0.0000 BFGS: 272 01:52:59 -1851.246428 0.0000 BFGS: 273 01:52:59 -1851.246431 0.0000 BFGS: 274 01:52:59 -1851.246432 0.0000 BFGS: 275 01:52:59 -1851.246430 0.0000 BFGS: 276 01:52:59 -1851.246434 0.0000 BFGS: 277 01:52:59 -1851.246432 0.0000 BFGS: 278 01:52:59 -1851.246426 0.0000 BFGS: 279 01:52:59 -1851.246431 0.0000 BFGS: 280 01:52:59 -1851.246433 0.0000 BFGS: 281 01:52:59 -1851.246437 0.0000 BFGS: 282 01:52:59 -1851.246425 0.0000 BFGS: 283 01:52:59 -1851.246431 0.0000 BFGS: 284 01:52:59 -1851.246434 0.0000 BFGS: 285 01:52:59 -1851.246431 0.0000 BFGS: 286 01:52:59 -1851.246434 0.0000 BFGS: 287 01:52:59 -1851.246427 0.0000 BFGS: 288 01:52:59 -1851.246429 0.0000 BFGS: 289 01:52:59 -1851.246437 0.0000 BFGS: 290 01:52:59 -1851.246427 0.0000 BFGS: 291 01:52:59 -1851.246429 0.0000 BFGS: 292 01:52:59 -1851.246434 0.0000 BFGS: 293 01:52:59 -1851.246430 0.0000 BFGS: 294 01:52:59 -1851.246428 0.0000 BFGS: 295 01:52:59 -1851.246433 0.0000 BFGS: 296 01:52:59 -1851.246433 0.0000 BFGS: 297 01:52:59 -1851.246428 0.0000 BFGS: 298 01:52:59 -1851.246431 0.0000 BFGS: 299 01:53:00 -1851.246430 0.0000 BFGS: 300 01:53:00 -1851.246438 0.0000 BFGS: 301 01:53:00 -1851.246426 0.0000 BFGS: 302 01:53:00 -1851.246430 0.0000 BFGS: 303 01:53:00 -1851.246434 0.0000 BFGS: 304 01:53:00 -1851.246429 0.0000 BFGS: 305 01:53:00 -1851.246432 0.0000 BFGS: 306 01:53:00 -1851.246431 0.0000 BFGS: 307 01:53:00 -1851.246427 0.0000 BFGS: 308 01:53:00 -1851.246436 0.0000 BFGS: 309 01:53:00 -1851.246427 0.0000 BFGS: 310 01:53:00 -1851.246432 0.0000 BFGS: 311 01:53:00 -1851.246429 0.0000 BFGS: 312 01:53:00 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01:56:55 -1851.246430 0.0000 BFGS: 9831 01:56:55 -1851.246427 0.0000 BFGS: 9832 01:56:55 -1851.246432 0.0000 BFGS: 9833 01:56:55 -1851.246431 0.0000 BFGS: 9834 01:56:55 -1851.246432 0.0000 BFGS: 9835 01:56:55 -1851.246434 0.0000 BFGS: 9836 01:56:55 -1851.246424 0.0000 BFGS: 9837 01:56:55 -1851.246432 0.0000 BFGS: 9838 01:56:55 -1851.246434 0.0000 BFGS: 9839 01:56:55 -1851.246427 0.0000 BFGS: 9840 01:56:55 -1851.246429 0.0000 BFGS: 9841 01:56:55 -1851.246437 0.0000 BFGS: 9842 01:56:55 -1851.246428 0.0000 BFGS: 9843 01:56:55 -1851.246428 0.0000 BFGS: 9844 01:56:55 -1851.246435 0.0000 BFGS: 9845 01:56:55 -1851.246431 0.0000 BFGS: 9846 01:56:55 -1851.246431 0.0000 BFGS: 9847 01:56:55 -1851.246429 0.0000 BFGS: 9848 01:56:55 -1851.246431 0.0000 BFGS: 9849 01:56:55 -1851.246432 0.0000 BFGS: 9850 01:56:55 -1851.246430 0.0000 BFGS: 9851 01:56:55 -1851.246430 0.0000 BFGS: 9852 01:56:55 -1851.246432 0.0000 BFGS: 9853 01:56:55 -1851.246431 0.0000 BFGS: 9854 01:56:55 -1851.246429 0.0000 BFGS: 9855 01:56:55 -1851.246436 0.0000 BFGS: 9856 01:56:55 -1851.246426 0.0000 BFGS: 9857 01:56:55 -1851.246430 0.0000 BFGS: 9858 01:56:55 -1851.246436 0.0000 BFGS: 9859 01:56:55 -1851.246426 0.0000 BFGS: 9860 01:56:55 -1851.246430 0.0000 BFGS: 9861 01:56:55 -1851.246437 0.0000 BFGS: 9862 01:56:55 -1851.246429 0.0000 BFGS: 9863 01:56:55 -1851.246429 0.0000 BFGS: 9864 01:56:55 -1851.246433 0.0000 BFGS: 9865 01:56:55 -1851.246431 0.0000 BFGS: 9866 01:56:55 -1851.246426 0.0000 BFGS: 9867 01:56:55 -1851.246433 0.0000 BFGS: 9868 01:56:56 -1851.246432 0.0000 BFGS: 9869 01:56:56 -1851.246434 0.0000 BFGS: 9870 01:56:56 -1851.246427 0.0000 BFGS: 9871 01:56:56 -1851.246431 0.0000 BFGS: 9872 01:56:56 -1851.246437 0.0000 BFGS: 9873 01:56:56 -1851.246428 0.0000 BFGS: 9874 01:56:56 -1851.246432 0.0000 BFGS: 9875 01:56:56 -1851.246433 0.0000 BFGS: 9876 01:56:56 -1851.246425 0.0000 BFGS: 9877 01:56:56 -1851.246429 0.0000 BFGS: 9878 01:56:56 -1851.246434 0.0000 BFGS: 9879 01:56:56 -1851.246434 0.0000 BFGS: 9880 01:56:56 -1851.246424 0.0000 BFGS: 9881 01:56:56 -1851.246436 0.0000 BFGS: 9882 01:56:56 -1851.246428 0.0000 BFGS: 9883 01:56:56 -1851.246428 0.0000 BFGS: 9884 01:56:56 -1851.246435 0.0000 BFGS: 9885 01:56:56 -1851.246429 0.0000 BFGS: 9886 01:56:56 -1851.246433 0.0000 BFGS: 9887 01:56:56 -1851.246431 0.0000 BFGS: 9888 01:56:56 -1851.246429 0.0000 BFGS: 9889 01:56:56 -1851.246435 0.0000 BFGS: 9890 01:56:56 -1851.246429 0.0000 BFGS: 9891 01:56:56 -1851.246429 0.0000 BFGS: 9892 01:56:56 -1851.246437 0.0000 BFGS: 9893 01:56:56 -1851.246427 0.0000 BFGS: 9894 01:56:56 -1851.246426 0.0000 BFGS: 9895 01:56:56 -1851.246431 0.0000 BFGS: 9896 01:56:56 -1851.246432 0.0000 BFGS: 9897 01:56:56 -1851.246430 0.0000 BFGS: 9898 01:56:56 -1851.246433 0.0000 BFGS: 9899 01:56:56 -1851.246431 0.0000 BFGS: 9900 01:56:56 -1851.246433 0.0000 BFGS: 9901 01:56:56 -1851.246430 0.0000 BFGS: 9902 01:56:56 -1851.246427 0.0000 BFGS: 9903 01:56:56 -1851.246439 0.0000 BFGS: 9904 01:56:56 -1851.246425 0.0000 BFGS: 9905 01:56:56 -1851.246429 0.0000 BFGS: 9906 01:56:56 -1851.246435 0.0000 BFGS: 9907 01:56:56 -1851.246431 0.0000 BFGS: 9908 01:56:56 -1851.246430 0.0000 BFGS: 9909 01:56:56 -1851.246432 0.0000 BFGS: 9910 01:56:56 -1851.246431 0.0000 BFGS: 9911 01:56:57 -1851.246425 0.0000 BFGS: 9912 01:56:57 -1851.246436 0.0000 BFGS: 9913 01:56:57 -1851.246428 0.0000 BFGS: 9914 01:56:57 -1851.246431 0.0000 BFGS: 9915 01:56:57 -1851.246434 0.0000 BFGS: 9916 01:56:57 -1851.246429 0.0000 BFGS: 9917 01:56:57 -1851.246431 0.0000 BFGS: 9918 01:56:57 -1851.246432 0.0000 BFGS: 9919 01:56:57 -1851.246429 0.0000 BFGS: 9920 01:56:57 -1851.246427 0.0000 BFGS: 9921 01:56:57 -1851.246434 0.0000 BFGS: 9922 01:56:57 -1851.246432 0.0000 BFGS: 9923 01:56:57 -1851.246429 0.0000 BFGS: 9924 01:56:57 -1851.246430 0.0000 BFGS: 9925 01:56:57 -1851.246433 0.0000 BFGS: 9926 01:56:57 -1851.246435 0.0000 BFGS: 9927 01:56:57 -1851.246430 0.0000 BFGS: 9928 01:56:57 -1851.246424 0.0000 BFGS: 9929 01:56:57 -1851.246439 0.0000 BFGS: 9930 01:56:57 -1851.246430 0.0000 BFGS: 9931 01:56:57 -1851.246426 0.0000 BFGS: 9932 01:56:57 -1851.246434 0.0000 BFGS: 9933 01:56:57 -1851.246432 0.0000 BFGS: 9934 01:56:57 -1851.246429 0.0000 BFGS: 9935 01:56:57 -1851.246429 0.0000 BFGS: 9936 01:56:57 -1851.246431 0.0000 BFGS: 9937 01:56:57 -1851.246432 0.0000 BFGS: 9938 01:56:57 -1851.246432 0.0000 BFGS: 9939 01:56:57 -1851.246429 0.0000 BFGS: 9940 01:56:57 -1851.246429 0.0000 BFGS: 9941 01:56:57 -1851.246434 0.0000 BFGS: 9942 01:56:57 -1851.246429 0.0000 BFGS: 9943 01:56:57 -1851.246432 0.0000 BFGS: 9944 01:56:57 -1851.246429 0.0000 BFGS: 9945 01:56:57 -1851.246432 0.0000 BFGS: 9946 01:56:57 -1851.246431 0.0000 BFGS: 9947 01:56:57 -1851.246432 0.0000 BFGS: 9948 01:56:57 -1851.246429 0.0000 BFGS: 9949 01:56:57 -1851.246433 0.0000 BFGS: 9950 01:56:57 -1851.246431 0.0000 BFGS: 9951 01:56:58 -1851.246428 0.0000 BFGS: 9952 01:56:58 -1851.246435 0.0000 BFGS: 9953 01:56:58 -1851.246431 0.0000 BFGS: 9954 01:56:58 -1851.246426 0.0000 BFGS: 9955 01:56:58 -1851.246429 0.0000 BFGS: 9956 01:56:58 -1851.246436 0.0000 BFGS: 9957 01:56:58 -1851.246431 0.0000 BFGS: 9958 01:56:58 -1851.246431 0.0000 BFGS: 9959 01:56:58 -1851.246432 0.0000 BFGS: 9960 01:56:58 -1851.246431 0.0000 BFGS: 9961 01:56:58 -1851.246429 0.0000 BFGS: 9962 01:56:58 -1851.246429 0.0000 BFGS: 9963 01:56:58 -1851.246431 0.0000 BFGS: 9964 01:56:58 -1851.246435 0.0000 BFGS: 9965 01:56:58 -1851.246428 0.0000 BFGS: 9966 01:56:58 -1851.246427 0.0000 BFGS: 9967 01:56:58 -1851.246435 0.0000 BFGS: 9968 01:56:58 -1851.246432 0.0000 BFGS: 9969 01:56:58 -1851.246433 0.0000 BFGS: 9970 01:56:58 -1851.246429 0.0000 BFGS: 9971 01:56:58 -1851.246428 0.0000 BFGS: 9972 01:56:58 -1851.246437 0.0000 BFGS: 9973 01:56:58 -1851.246429 0.0000 BFGS: 9974 01:56:58 -1851.246428 0.0000 BFGS: 9975 01:56:58 -1851.246433 0.0000 BFGS: 9976 01:56:58 -1851.246431 0.0000 BFGS: 9977 01:56:58 -1851.246429 0.0000 BFGS: 9978 01:56:58 -1851.246431 0.0000 BFGS: 9979 01:56:58 -1851.246433 0.0000 BFGS: 9980 01:56:58 -1851.246430 0.0000 BFGS: 9981 01:56:58 -1851.246431 0.0000 BFGS: 9982 01:56:58 -1851.246430 0.0000 BFGS: 9983 01:56:58 -1851.246436 0.0000 BFGS: 9984 01:56:58 -1851.246430 0.0000 BFGS: 9985 01:56:58 -1851.246426 0.0000 BFGS: 9986 01:56:58 -1851.246431 0.0000 BFGS: 9987 01:56:58 -1851.246434 0.0000 BFGS: 9988 01:56:58 -1851.246427 0.0000 BFGS: 9989 01:56:58 -1851.246432 0.0000 BFGS: 9990 01:56:58 -1851.246435 0.0000 BFGS: 9991 01:56:58 -1851.246426 0.0000 BFGS: 9992 01:56:59 -1851.246432 0.0000 BFGS: 9993 01:56:59 -1851.246434 0.0000 BFGS: 9994 01:56:59 -1851.246431 0.0000 BFGS: 9995 01:56:59 -1851.246430 0.0000 BFGS: 9996 01:56:59 -1851.246432 0.0000 BFGS: 9997 01:56:59 -1851.246426 0.0000 BFGS: 9998 01:56:59 -1851.246434 0.0000 BFGS: 9999 01:56:59 -1851.246431 0.0000 BFGS: 10000 01:56:59 -1851.246429 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8945759495126084e-07 eV/Angstrom Maximum stress component: 2.3503644442392416e-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', '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 = [[0.00000000e+00 3.82220546e-01 0.00000000e+00] [5.00000000e-01 8.82220546e-01 1.84036745e-18] [0.00000000e+00 6.17779454e-01 0.00000000e+00] [5.00000000e-01 1.17779454e-01 3.68073489e-18] [4.67393362e-01 0.00000000e+00 7.68409607e-01] [5.32606638e-01 0.00000000e+00 2.31590393e-01] [9.67393362e-01 5.00000000e-01 7.68409607e-01] [3.26066383e-02 5.00000000e-01 2.31590393e-01] [6.54483337e-01 0.00000000e+00 5.44457960e-01] [3.45516663e-01 0.00000000e+00 4.55542040e-01] [1.54483337e-01 5.00000000e-01 5.44457960e-01] [8.45516663e-01 5.00000000e-01 4.55542040e-01] [2.29068048e-01 0.00000000e+00 1.20352439e-01] [7.70931952e-01 0.00000000e+00 8.79647561e-01] [7.29068048e-01 5.00000000e-01 1.20352439e-01] [2.70931952e-01 5.00000000e-01 8.79647561e-01] [5.63642803e-01 8.67802681e-01 6.71531463e-01] [4.36357197e-01 8.67802681e-01 3.28468537e-01] [6.36428035e-02 3.67802681e-01 6.71531463e-01] [9.36357197e-01 3.67802681e-01 3.28468537e-01] [4.36357197e-01 1.32197319e-01 3.28468537e-01] [5.63642803e-01 1.32197319e-01 6.71531463e-01] [9.36357197e-01 6.32197319e-01 3.28468537e-01] [6.36428035e-02 6.32197319e-01 6.71531463e-01] [4.21519847e-01 8.21389461e-01 7.72019304e-01] [5.78480153e-01 8.21389461e-01 2.27980696e-01] [9.21519847e-01 3.21389461e-01 7.72019304e-01] [7.84801534e-02 3.21389461e-01 2.27980696e-01] [5.78480153e-01 1.78610539e-01 2.27980696e-01] [4.21519847e-01 1.78610539e-01 7.72019304e-01] [7.84801534e-02 6.78610539e-01 2.27980696e-01] [9.21519847e-01 6.78610539e-01 7.72019304e-01] [6.75557287e-01 8.23241756e-01 4.23445911e-01] [3.24442713e-01 8.23241756e-01 5.76554089e-01] [1.75557287e-01 3.23241756e-01 4.23445911e-01] [8.24442713e-01 3.23241756e-01 5.76554089e-01] [3.24442713e-01 1.76758244e-01 5.76554089e-01] [6.75557287e-01 1.76758244e-01 4.23445911e-01] [8.24442713e-01 6.76758244e-01 5.76554089e-01] [1.75557287e-01 6.76758244e-01 4.23445911e-01] [2.88599733e-01 8.56234591e-01 9.22071590e-01] [7.11400267e-01 8.56234591e-01 7.79284100e-02] [7.88599733e-01 3.56234591e-01 9.22071590e-01] [2.11400267e-01 3.56234591e-01 7.79284100e-02] [7.11400267e-01 1.43765409e-01 7.79284100e-02] [2.88599733e-01 1.43765409e-01 9.22071590e-01] [2.11400267e-01 6.43765409e-01 7.79284100e-02] [7.88599733e-01 6.43765409e-01 9.22071590e-01] [6.93960631e-01 8.73607692e-01 7.50823073e-01] [3.06039369e-01 8.73607692e-01 2.49176927e-01] [1.93960631e-01 3.73607692e-01 7.50823073e-01] [8.06039369e-01 3.73607692e-01 2.49176927e-01] [3.06039369e-01 1.26392308e-01 2.49176927e-01] [6.93960631e-01 1.26392308e-01 7.50823073e-01] [8.06039369e-01 6.26392308e-01 2.49176927e-01] [1.93960631e-01 6.26392308e-01 7.50823073e-01] [6.82573223e-01 3.15927196e-01 1.82827868e-01] [3.17426777e-01 3.15927196e-01 8.17172132e-01] [1.82573223e-01 8.15927196e-01 1.82827868e-01] [8.17426777e-01 8.15927196e-01 8.17172132e-01] [3.17426777e-01 6.84072804e-01 8.17172132e-01] [6.82573223e-01 6.84072804e-01 1.82827868e-01] [8.17426777e-01 1.84072804e-01 8.17172132e-01] [1.82573223e-01 1.84072804e-01 1.82827868e-01] [4.87241064e-01 8.88679324e-01 7.98432063e-01] [5.12758936e-01 8.88679324e-01 2.01567937e-01] [9.87241064e-01 3.88679324e-01 7.98432063e-01] [1.27589359e-02 3.88679324e-01 2.01567937e-01] [5.12758936e-01 1.11320676e-01 2.01567937e-01] [4.87241064e-01 1.11320676e-01 7.98432063e-01] [1.27589359e-02 6.11320676e-01 2.01567937e-01] [9.87241064e-01 6.11320676e-01 7.98432063e-01] [6.48427033e-01 8.87313743e-01 5.94607498e-01] [3.51572967e-01 8.87313743e-01 4.05392502e-01] [1.48427033e-01 3.87313743e-01 5.94607498e-01] [8.51572967e-01 3.87313743e-01 4.05392502e-01] [3.51572967e-01 1.12686257e-01 4.05392502e-01] [6.48427033e-01 1.12686257e-01 5.94607498e-01] [8.51572967e-01 6.12686257e-01 4.05392502e-01] [1.48427033e-01 6.12686257e-01 5.94607498e-01] [2.48634481e-01 8.88186892e-01 1.17239931e-01] [7.51365519e-01 8.88186892e-01 8.82760069e-01] [7.48634481e-01 3.88186892e-01 1.17239931e-01] [2.51365519e-01 3.88186892e-01 8.82760069e-01] [7.51365519e-01 1.11813108e-01 8.82760069e-01] [2.48634481e-01 1.11813108e-01 1.17239931e-01] [2.51365519e-01 6.11813108e-01 8.82760069e-01] [7.48634481e-01 6.11813108e-01 1.17239931e-01] [3.38546489e-01 7.93600528e-01 7.69187059e-01] [6.61453511e-01 7.93600528e-01 2.30812941e-01] [8.38546489e-01 2.93600528e-01 7.69187059e-01] [1.61453511e-01 2.93600528e-01 2.30812941e-01] [6.61453511e-01 2.06399472e-01 2.30812941e-01] [3.38546489e-01 2.06399472e-01 7.69187059e-01] [1.61453511e-01 7.06399472e-01 2.30812941e-01] [8.38546489e-01 7.06399472e-01 7.69187059e-01]] cellpar = Cell([[18.726801732042407, 4.823207884266558e-19, -0.15692313462987817], [3.5856007745588824e-19, 13.938704261829594, -1.1389579195389627e-18], [1.47785360743472, -5.917901394246332e-19, 7.5283862761513225]]) forces = [[ 9.30370903e-28 3.61673418e-08 -2.95530198e-27] [ 9.30832554e-28 3.61673418e-08 -2.95530585e-27] [-9.30370903e-28 -3.61673418e-08 2.95530198e-27] [-9.30370903e-28 -3.61673418e-08 2.95530198e-27] [ 6.39684720e-08 2.44053206e-27 -1.00298341e-08] [-6.39684720e-08 -2.44053206e-27 1.00298341e-08] [ 6.39684720e-08 2.44053206e-27 -1.00298341e-08] [-6.39684720e-08 -2.44053206e-27 1.00298341e-08] [-9.14507994e-08 -7.50203744e-27 6.23835448e-08] [ 9.14507994e-08 7.50203744e-27 -6.23835448e-08] [-9.14507994e-08 -7.50203744e-27 6.23835448e-08] [ 9.14507994e-08 7.50203744e-27 -6.23835448e-08] [-1.29551930e-08 -1.14956253e-27 9.87665001e-09] [ 1.29551930e-08 1.14956253e-27 -9.87665001e-09] [-1.29551930e-08 -1.14956253e-27 9.87665001e-09] [ 1.29551930e-08 1.14956253e-27 -9.87665001e-09] [ 1.02601769e-08 1.55721535e-09 4.61722177e-08] [-1.02601769e-08 1.55721535e-09 -4.61722177e-08] [ 1.02601769e-08 1.55721535e-09 4.61722177e-08] [-1.02601769e-08 1.55721535e-09 -4.61722177e-08] [-1.02601769e-08 -1.55721535e-09 -4.61722177e-08] [ 1.02601769e-08 -1.55721535e-09 4.61722177e-08] [-1.02601769e-08 -1.55721535e-09 -4.61722177e-08] [ 1.02601769e-08 -1.55721535e-09 4.61722177e-08] [-7.29639178e-09 4.92020411e-09 4.62187510e-08] [ 7.29639178e-09 4.92020411e-09 -4.62187510e-08] [-7.29639178e-09 4.92020411e-09 4.62187510e-08] [ 7.29639178e-09 4.92020411e-09 -4.62187510e-08] [ 7.29639178e-09 -4.92020411e-09 -4.62187510e-08] [-7.29639178e-09 -4.92020411e-09 4.62187510e-08] [ 7.29639178e-09 -4.92020411e-09 -4.62187510e-08] [-7.29639178e-09 -4.92020411e-09 4.62187510e-08] [-3.88938274e-08 2.17598592e-08 -3.13248740e-08] [ 3.88938274e-08 2.17598592e-08 3.13248740e-08] [-3.88938274e-08 2.17598592e-08 -3.13248740e-08] [ 3.88938274e-08 2.17598592e-08 3.13248740e-08] [ 3.88938274e-08 -2.17598592e-08 3.13248740e-08] [-3.88938274e-08 -2.17598592e-08 -3.13248740e-08] [ 3.88938274e-08 -2.17598592e-08 3.13248740e-08] [-3.88938274e-08 -2.17598592e-08 -3.13248740e-08] [-4.51291279e-08 6.51478691e-09 9.16887228e-08] [ 4.51291279e-08 6.51478691e-09 -9.16887228e-08] [-4.51291279e-08 6.51478691e-09 9.16887228e-08] [ 4.51291279e-08 6.51478691e-09 -9.16887228e-08] [ 4.51291279e-08 -6.51478691e-09 -9.16887228e-08] [-4.51291279e-08 -6.51478691e-09 9.16887228e-08] [ 4.51291279e-08 -6.51478691e-09 -9.16887228e-08] [-4.51291279e-08 -6.51478691e-09 9.16887228e-08] [-1.59633775e-08 3.34016885e-08 -3.38068014e-08] [ 1.59633775e-08 3.34016885e-08 3.38068014e-08] [-1.59633775e-08 3.34016885e-08 -3.38068014e-08] [ 1.59633775e-08 3.34016885e-08 3.38068014e-08] [ 1.59633775e-08 -3.34016885e-08 3.38068014e-08] [-1.59633775e-08 -3.34016885e-08 -3.38068014e-08] [ 1.59633775e-08 -3.34016885e-08 3.38068014e-08] [-1.59633775e-08 -3.34016885e-08 -3.38068014e-08] [ 6.98929478e-08 6.62431121e-08 -4.70178109e-08] [-6.98929478e-08 6.62431121e-08 4.70178109e-08] [ 6.98929478e-08 6.62431121e-08 -4.70178109e-08] [-6.98929478e-08 6.62431121e-08 4.70178109e-08] [-6.98929478e-08 -6.62431121e-08 4.70178109e-08] [ 6.98929478e-08 -6.62431121e-08 -4.70178109e-08] [-6.98929478e-08 -6.62431121e-08 4.70178109e-08] [ 6.98929478e-08 -6.62431121e-08 -4.70178109e-08] [ 1.37097867e-07 -3.74244720e-08 -8.17078458e-08] [-1.37097867e-07 -3.74244720e-08 8.17078458e-08] [ 1.37097867e-07 -3.74244720e-08 -8.17078458e-08] [-1.37097867e-07 -3.74244720e-08 8.17078458e-08] [-1.37097867e-07 3.74244720e-08 8.17078458e-08] [ 1.37097867e-07 3.74244720e-08 -8.17078458e-08] [-1.37097867e-07 3.74244720e-08 8.17078458e-08] [ 1.37097867e-07 3.74244720e-08 -8.17078458e-08] [-3.10274547e-08 -1.89457595e-07 -9.80048745e-08] [ 3.10274547e-08 -1.89457595e-07 9.80048745e-08] [-3.10274547e-08 -1.89457595e-07 -9.80048745e-08] [ 3.10274547e-08 -1.89457595e-07 9.80048745e-08] [ 3.10274547e-08 1.89457595e-07 9.80048745e-08] [-3.10274547e-08 1.89457595e-07 -9.80048745e-08] [ 3.10274547e-08 1.89457595e-07 9.80048745e-08] [-3.10274547e-08 1.89457595e-07 -9.80048745e-08] [-1.62875771e-07 1.26508367e-07 -1.21048527e-07] [ 1.62875771e-07 1.26508367e-07 1.21048527e-07] [-1.62875771e-07 1.26508367e-07 -1.21048527e-07] [ 1.62875771e-07 1.26508367e-07 1.21048527e-07] [ 1.62875771e-07 -1.26508367e-07 1.21048527e-07] [-1.62875771e-07 -1.26508367e-07 -1.21048527e-07] [ 1.62875771e-07 -1.26508367e-07 1.21048527e-07] [-1.62875771e-07 -1.26508367e-07 -1.21048527e-07] [ 3.12144280e-08 -8.83157137e-09 -6.66923371e-08] [-3.12144280e-08 -8.83157137e-09 6.66923371e-08] [ 3.12144280e-08 -8.83157137e-09 -6.66923371e-08] [-3.12144280e-08 -8.83157137e-09 6.66923371e-08] [-3.12144280e-08 8.83157137e-09 6.66923371e-08] [ 3.12144280e-08 8.83157137e-09 -6.66923371e-08] [-3.12144280e-08 8.83157137e-09 6.66923371e-08] [ 3.12144280e-08 8.83157137e-09 -6.66923371e-08]] stress = [-1.47853066e-09 -3.43479537e-10 -1.13254494e-09 6.11564630e-29 -2.35036444e-09 3.36074848e-29] energy per atom = -19.28381697089852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0