element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 17:03:54 -149.802522 4.813959 BFGS: 1 17:03:54 -151.116606 3.971574 BFGS: 2 17:03:54 -151.894887 4.176183 BFGS: 3 17:03:54 -152.451590 4.063965 BFGS: 4 17:03:55 -152.942871 3.639782 BFGS: 5 17:03:55 -153.380399 2.764920 BFGS: 6 17:03:55 -153.749380 1.676609 BFGS: 7 17:03:55 -154.062653 1.524438 BFGS: 8 17:03:55 -154.371033 1.547540 BFGS: 9 17:03:55 -154.625285 1.523639 BFGS: 10 17:03:55 -154.837257 1.410316 BFGS: 11 17:03:55 -155.012920 1.207393 BFGS: 12 17:03:55 -155.162977 0.889790 BFGS: 13 17:03:55 -155.286310 0.688260 BFGS: 14 17:03:55 -155.369851 0.592805 BFGS: 15 17:03:55 -155.449241 0.623401 BFGS: 16 17:03:55 -155.533674 0.660138 BFGS: 17 17:03:55 -155.611390 0.660724 BFGS: 18 17:03:55 -155.674812 0.630934 BFGS: 19 17:03:56 -155.738650 0.600774 BFGS: 20 17:03:56 -155.806146 0.591159 BFGS: 21 17:03:56 -155.875321 0.758548 BFGS: 22 17:03:56 -155.940756 0.885305 BFGS: 23 17:03:56 -156.003510 0.972975 BFGS: 24 17:03:56 -156.062302 1.031423 BFGS: 25 17:03:56 -156.119570 1.067327 BFGS: 26 17:03:56 -156.175993 1.080041 BFGS: 27 17:03:56 -156.231887 1.072796 BFGS: 28 17:03:57 -156.286750 1.045775 BFGS: 29 17:03:57 -156.339129 1.003178 BFGS: 30 17:03:57 -156.388979 0.944772 BFGS: 31 17:03:57 -156.435732 0.876305 BFGS: 32 17:03:57 -156.479675 0.795911 BFGS: 33 17:03:57 -156.520280 0.708609 BFGS: 34 17:03:57 -156.557990 0.613482 BFGS: 35 17:03:57 -156.592445 0.512292 BFGS: 36 17:03:58 -156.624394 0.428028 BFGS: 37 17:03:58 -156.653472 0.412560 BFGS: 38 17:03:58 -156.680753 0.397246 BFGS: 39 17:03:58 -156.705997 0.380267 BFGS: 40 17:03:58 -156.730711 0.363488 BFGS: 41 17:03:58 -156.754812 0.349645 BFGS: 42 17:03:58 -156.779751 0.355153 BFGS: 43 17:03:58 -156.805679 0.364275 BFGS: 44 17:03:58 -156.833260 0.431373 BFGS: 45 17:03:58 -156.862520 0.560952 BFGS: 46 17:03:58 -156.893510 0.717746 BFGS: 47 17:03:58 -156.924566 0.885101 BFGS: 48 17:03:58 -156.955916 1.058008 BFGS: 49 17:03:58 -156.986972 1.232933 BFGS: 50 17:03:59 -157.017572 1.407749 BFGS: 51 17:03:59 -157.047627 1.579846 BFGS: 52 17:03:59 -157.076869 1.746031 BFGS: 53 17:03:59 -157.105148 1.903178 BFGS: 54 17:03:59 -157.131993 2.047961 BFGS: 55 17:03:59 -157.157033 2.177404 BFGS: 56 17:03:59 -157.179878 2.289183 BFGS: 57 17:03:59 -157.199951 2.379879 BFGS: 58 17:03:59 -157.216811 2.449031 BFGS: 59 17:03:59 -157.230646 2.508736 BFGS: 60 17:03:59 -157.239513 2.557943 BFGS: 61 17:04:00 -157.250848 2.610531 BFGS: 62 17:04:00 -157.257232 2.584075 BFGS: 63 17:04:00 -157.263654 2.490704 BFGS: 64 17:04:00 -157.270324 2.366640 BFGS: 65 17:04:00 -157.278603 2.247277 BFGS: 66 17:04:00 -157.285767 2.225819 BFGS: 67 17:04:00 -157.292673 2.299506 BFGS: 68 17:04:00 -157.298165 2.413003 BFGS: 69 17:04:00 -157.303450 2.528338 BFGS: 70 17:04:00 -157.308334 2.583010 BFGS: 71 17:04:00 -157.311638 2.564104 BFGS: 72 17:04:01 -157.313583 2.514934 BFGS: 73 17:04:01 -157.315277 2.474270 BFGS: 74 17:04:01 -157.316800 2.454765 BFGS: 75 17:04:01 -157.318107 2.475828 BFGS: 76 17:04:01 -157.319162 2.503379 BFGS: 77 17:04:01 -157.320145 2.545804 BFGS: 78 17:04:01 -157.321240 2.562646 BFGS: 79 17:04:01 -157.322620 2.564116 BFGS: 80 17:04:02 -157.324174 2.536671 BFGS: 81 17:04:02 -157.325692 2.501034 BFGS: 82 17:04:02 -157.327099 2.474212 BFGS: 83 17:04:02 -157.328436 2.464851 BFGS: 84 17:04:02 -157.329752 2.471642 BFGS: 85 17:04:02 -157.330944 2.483047 BFGS: 86 17:04:02 -157.331876 2.486668 BFGS: 87 17:04:03 -157.332625 2.475968 BFGS: 88 17:04:03 -157.333370 2.455082 BFGS: 89 17:04:03 -157.334203 2.430270 BFGS: 90 17:04:03 -157.335095 2.414535 BFGS: 91 17:04:03 -157.335912 2.418867 BFGS: 92 17:04:03 -157.336552 2.441225 BFGS: 93 17:04:03 -157.337047 2.467902 BFGS: 94 17:04:03 -157.337479 2.487942 BFGS: 95 17:04:03 -157.337899 2.494859 BFGS: 96 17:04:03 -157.338347 2.486346 BFGS: 97 17:04:03 -157.338846 2.465216 BFGS: 98 17:04:03 -157.339406 2.438172 BFGS: 99 17:04:04 -157.339997 2.416238 BFGS: 100 17:04:04 -157.340561 2.407922 BFGS: 101 17:04:04 -157.341031 2.415431 BFGS: 102 17:04:04 -157.341382 2.429453 BFGS: 103 17:04:04 -157.341648 2.440393 BFGS: 104 17:04:04 -157.341891 2.442533 BFGS: 105 17:04:04 -157.342145 2.435439 BFGS: 106 17:04:04 -157.342398 2.419909 BFGS: 107 17:04:04 -157.342614 2.404141 BFGS: 108 17:04:04 -157.342787 2.393301 BFGS: 109 17:04:05 -157.342949 2.389104 BFGS: 110 17:04:05 -157.343140 2.388296 BFGS: 111 17:04:05 -157.343363 2.390358 BFGS: 112 17:04:05 -157.343579 2.390823 BFGS: 113 17:04:05 -157.343752 2.389064 BFGS: 114 17:04:05 -157.343898 2.384090 BFGS: 115 17:04:05 -157.344065 2.378326 BFGS: 116 17:04:05 -157.344280 2.371446 BFGS: 117 17:04:05 -157.344536 2.367714 BFGS: 118 17:04:05 -157.344784 2.367979 BFGS: 119 17:04:05 -157.344979 2.373374 BFGS: 120 17:04:06 -157.345125 2.378852 BFGS: 121 17:04:06 -157.345256 2.384070 BFGS: 122 17:04:06 -157.345400 2.387050 BFGS: 123 17:04:06 -157.345574 2.389028 BFGS: 124 17:04:06 -157.345783 2.389039 BFGS: 125 17:04:06 -157.346021 2.389580 BFGS: 126 17:04:06 -157.346292 2.390723 BFGS: 127 17:04:06 -157.346628 2.394589 BFGS: 128 17:04:06 -157.347082 2.400454 BFGS: 129 17:04:06 -157.347699 2.408372 BFGS: 130 17:04:06 -157.348459 2.413377 BFGS: 131 17:04:06 -157.349303 2.411516 BFGS: 132 17:04:06 -157.350233 2.398867 BFGS: 133 17:04:06 -157.351327 2.376039 BFGS: 134 17:04:07 -157.352665 2.344273 BFGS: 135 17:04:07 -157.354119 2.315599 BFGS: 136 17:04:07 -157.355661 2.295168 BFGS: 137 17:04:07 -157.357266 2.283990 BFGS: 138 17:04:07 -157.358904 2.280271 BFGS: 139 17:04:07 -157.360535 2.282173 BFGS: 140 17:04:07 -157.362155 2.287868 BFGS: 141 17:04:07 -157.363747 2.296405 BFGS: 142 17:04:07 -157.365300 2.306727 BFGS: 143 17:04:07 -157.366805 2.318162 BFGS: 144 17:04:07 -157.368261 2.330153 BFGS: 145 17:04:07 -157.369668 2.342278 BFGS: 146 17:04:07 -157.371031 2.354187 BFGS: 147 17:04:07 -157.372356 2.365624 BFGS: 148 17:04:08 -157.373652 2.376417 BFGS: 149 17:04:08 -157.374926 2.386465 BFGS: 150 17:04:08 -157.376185 2.395666 BFGS: 151 17:04:08 -157.377437 2.404004 BFGS: 152 17:04:08 -157.378687 2.411492 BFGS: 153 17:04:08 -157.379941 2.418148 BFGS: 154 17:04:08 -157.381204 2.424038 BFGS: 155 17:04:08 -157.382479 2.429217 BFGS: 156 17:04:08 -157.383768 2.433749 BFGS: 157 17:04:08 -157.385073 2.437703 BFGS: 158 17:04:08 -157.386395 2.441145 BFGS: 159 17:04:08 -157.387734 2.444139 BFGS: 160 17:04:08 -157.389089 2.446740 BFGS: 161 17:04:08 -157.390462 2.449011 BFGS: 162 17:04:09 -157.391850 2.451004 BFGS: 163 17:04:09 -157.393252 2.452755 BFGS: 164 17:04:09 -157.394666 2.454299 BFGS: 165 17:04:09 -157.396093 2.455682 BFGS: 166 17:04:09 -157.397528 2.456930 BFGS: 167 17:04:09 -157.398972 2.458070 BFGS: 168 17:04:09 -157.400420 2.459118 BFGS: 169 17:04:09 -157.401870 2.460095 BFGS: 170 17:04:09 -157.403321 2.461020 BFGS: 171 17:04:09 -157.404766 2.461887 BFGS: 172 17:04:09 -157.406203 2.462666 BFGS: 173 17:04:09 -157.407628 2.463411 BFGS: 174 17:04:10 -157.409041 2.464139 BFGS: 175 17:04:10 -157.410436 2.464846 BFGS: 176 17:04:10 -157.411811 2.465561 BFGS: 177 17:04:10 -157.413161 2.466281 BFGS: 178 17:04:10 -157.414483 2.467030 BFGS: 179 17:04:10 -157.415769 2.467812 BFGS: 180 17:04:10 -157.417017 2.468636 BFGS: 181 17:04:10 -157.418218 2.469497 BFGS: 182 17:04:11 -157.419369 2.470370 BFGS: 183 17:04:11 -157.420462 2.471266 BFGS: 184 17:04:11 -157.421493 2.472201 BFGS: 185 17:04:11 -157.422453 2.473162 BFGS: 186 17:04:11 -157.423336 2.474209 BFGS: 187 17:04:11 -157.424127 2.475321 BFGS: 188 17:04:11 -157.424818 2.476487 BFGS: 189 17:04:11 -157.425388 2.477625 BFGS: 190 17:04:11 -157.425829 2.478872 BFGS: 191 17:04:11 -157.426078 2.479628 BFGS: 192 17:04:11 -157.426229 2.479947 BFGS: 193 17:04:12 -157.426528 2.479226 BFGS: 194 17:04:12 -157.426645 2.480468 BFGS: 195 17:04:12 -157.426737 2.480410 BFGS: 196 17:04:12 -157.426792 2.481410 BFGS: 197 17:04:12 -157.426967 2.484562 BFGS: 198 17:04:12 -157.427269 2.488911 BFGS: 199 17:04:12 -157.427913 2.495410 BFGS: 200 17:04:12 -157.428931 2.500380 BFGS: 201 17:04:12 -157.430352 2.499241 BFGS: 202 17:04:12 -157.431602 2.491955 BFGS: 203 17:04:12 -157.432908 2.481896 BFGS: 204 17:04:12 -157.434309 2.470997 BFGS: 205 17:04:12 -157.435793 2.460347 BFGS: 206 17:04:12 -157.437339 2.450485 BFGS: 207 17:04:12 -157.438931 2.441629 BFGS: 208 17:04:12 -157.440553 2.433787 BFGS: 209 17:04:12 -157.442199 2.426879 BFGS: 210 17:04:12 -157.443863 2.420755 BFGS: 211 17:04:12 -157.445542 2.415311 BFGS: 212 17:04:12 -157.447232 2.410493 BFGS: 213 17:04:12 -157.448930 2.406208 BFGS: 214 17:04:12 -157.450635 2.402376 BFGS: 215 17:04:12 -157.452345 2.398939 BFGS: 216 17:04:12 -157.454059 2.395882 BFGS: 217 17:04:12 -157.455775 2.393180 BFGS: 218 17:04:12 -157.457493 2.390785 BFGS: 219 17:04:12 -157.459211 2.388725 BFGS: 220 17:04:12 -157.460928 2.386897 BFGS: 221 17:04:13 -157.462642 2.385290 BFGS: 222 17:04:13 -157.464349 2.383758 BFGS: 223 17:04:13 -157.466050 2.382329 BFGS: 224 17:04:13 -157.467741 2.380972 BFGS: 225 17:04:13 -157.469423 2.379697 BFGS: 226 17:04:13 -157.471094 2.378360 BFGS: 227 17:04:13 -157.472757 2.376916 BFGS: 228 17:04:13 -157.474411 2.375358 BFGS: 229 17:04:13 -157.476059 2.373671 BFGS: 230 17:04:13 -157.477698 2.371791 BFGS: 231 17:04:13 -157.479331 2.369726 BFGS: 232 17:04:13 -157.480962 2.367448 BFGS: 233 17:04:13 -157.483122 2.359746 BFGS: 234 17:04:13 -157.485497 2.365385 BFGS: 235 17:04:13 -157.487289 2.370604 BFGS: 236 17:04:13 -157.489090 2.374650 BFGS: 237 17:04:13 -157.490898 2.378352 BFGS: 238 17:04:13 -157.492693 2.381606 BFGS: 239 17:04:13 -157.494521 2.385053 BFGS: 240 17:04:13 -157.496347 2.388605 BFGS: 241 17:04:13 -157.498183 2.392479 BFGS: 242 17:04:13 -157.500012 2.396678 BFGS: 243 17:04:13 -157.501831 2.401405 BFGS: 244 17:04:13 -157.503612 2.406726 BFGS: 245 17:04:13 -157.505313 2.412988 BFGS: 246 17:04:13 -157.506836 2.419979 BFGS: 247 17:04:13 -157.509148 2.418420 BFGS: 248 17:04:13 -157.511238 2.423582 BFGS: 249 17:04:13 -157.513685 2.431797 BFGS: 250 17:04:13 -157.515991 2.439430 BFGS: 251 17:04:13 -157.518455 2.448236 BFGS: 252 17:04:13 -157.520760 2.456232 BFGS: 253 17:04:13 -157.523275 2.465612 BFGS: 254 17:04:13 -157.525615 2.473813 BFGS: 255 17:04:14 -157.528233 2.483841 BFGS: 256 17:04:14 -157.530620 2.492187 BFGS: 257 17:04:14 -157.533353 2.502425 BFGS: 258 17:04:14 -157.535833 2.510484 BFGS: 259 17:04:14 -157.538701 2.520524 BFGS: 260 17:04:14 -157.541345 2.528192 BFGS: 261 17:04:14 -157.544403 2.537551 BFGS: 262 17:04:14 -157.547310 2.545002 BFGS: 263 17:04:14 -157.550614 2.553477 BFGS: 264 17:04:14 -157.553851 2.560134 BFGS: 265 17:04:14 -157.557504 2.567523 BFGS: 266 17:04:14 -157.561126 2.573135 BFGS: 267 17:04:14 -157.565211 2.578823 BFGS: 268 17:04:14 -157.569351 2.582628 BFGS: 269 17:04:14 -157.574043 2.586185 BFGS: 270 17:04:14 -157.578868 2.586671 BFGS: 271 17:04:14 -157.584465 2.585668 BFGS: 272 17:04:14 -157.590280 2.578030 BFGS: 273 17:04:14 -157.596162 2.567151 BFGS: 274 17:04:14 -157.601980 2.544259 BFGS: 275 17:04:15 -157.607004 2.525703 BFGS: 276 17:04:15 -157.610053 2.506264 BFGS: 277 17:04:15 -157.613482 2.490036 BFGS: 278 17:04:15 -157.615869 2.477369 BFGS: 279 17:04:15 -157.618436 2.464814 BFGS: 280 17:04:15 -157.620642 2.454842 BFGS: 281 17:04:15 -157.622859 2.445030 BFGS: 282 17:04:15 -157.624883 2.436768 BFGS: 283 17:04:15 -157.626864 2.428821 BFGS: 284 17:04:15 -157.628736 2.421746 BFGS: 285 17:04:15 -157.630549 2.415015 BFGS: 286 17:04:15 -157.632284 2.408835 BFGS: 287 17:04:15 -157.633960 2.402980 BFGS: 288 17:04:15 -157.635570 2.397516 BFGS: 289 17:04:15 -157.637124 2.392346 BFGS: 290 17:04:15 -157.638621 2.387487 BFGS: 291 17:04:15 -157.640065 2.382897 BFGS: 292 17:04:15 -157.641458 2.378585 BFGS: 293 17:04:16 -157.642798 2.374543 BFGS: 294 17:04:16 -157.644089 2.370766 BFGS: 295 17:04:16 -157.645335 2.367236 BFGS: 296 17:04:16 -157.646540 2.363944 BFGS: 297 17:04:16 -157.647709 2.360870 BFGS: 298 17:04:16 -157.648846 2.357998 BFGS: 299 17:04:16 -157.649956 2.355302 BFGS: 300 17:04:16 -157.651044 2.352767 BFGS: 301 17:04:16 -157.652114 2.350366 BFGS: 302 17:04:16 -157.653172 2.348071 BFGS: 303 17:04:16 -157.654220 2.345844 BFGS: 304 17:04:16 -157.655265 2.343648 BFGS: 305 17:04:16 -157.656312 2.341453 BFGS: 306 17:04:16 -157.657364 2.339218 BFGS: 307 17:04:16 -157.658426 2.336902 BFGS: 308 17:04:16 -157.659502 2.334479 BFGS: 309 17:04:16 -157.660596 2.331888 BFGS: 310 17:04:16 -157.661712 2.329082 BFGS: 311 17:04:16 -157.662850 2.326008 BFGS: 312 17:04:17 -157.664018 2.322647 BFGS: 313 17:04:17 -157.665217 2.318813 BFGS: 314 17:04:17 -157.666453 2.314569 BFGS: 315 17:04:17 -157.667729 2.309785 BFGS: 316 17:04:17 -157.669052 2.304458 BFGS: 317 17:04:17 -157.670428 2.298536 BFGS: 318 17:04:17 -157.671817 2.292083 BFGS: 319 17:04:17 -157.673216 2.285170 BFGS: 320 17:04:17 -157.674626 2.277748 BFGS: 321 17:04:17 -157.676050 2.269942 BFGS: 322 17:04:17 -157.677482 2.261823 BFGS: 323 17:04:17 -157.678906 2.253690 BFGS: 324 17:04:17 -157.680347 2.245481 BFGS: 325 17:04:17 -157.681829 2.237471 BFGS: 326 17:04:17 -157.683379 2.229412 BFGS: 327 17:04:17 -157.685025 2.221659 BFGS: 328 17:04:17 -157.686791 2.214001 BFGS: 329 17:04:18 -157.688697 2.206649 BFGS: 330 17:04:18 -157.690755 2.199375 BFGS: 331 17:04:18 -157.692974 2.192340 BFGS: 332 17:04:18 -157.695356 2.185331 BFGS: 333 17:04:18 -157.697901 2.178500 BFGS: 334 17:04:18 -157.700603 2.171690 BFGS: 335 17:04:18 -157.703455 2.164964 BFGS: 336 17:04:18 -157.706452 2.158154 BFGS: 337 17:04:18 -157.709588 2.151347 BFGS: 338 17:04:18 -157.712856 2.144387 BFGS: 339 17:04:18 -157.716251 2.137451 BFGS: 340 17:04:18 -157.719768 2.130346 BFGS: 341 17:04:18 -157.723403 2.123255 BFGS: 342 17:04:18 -157.727152 2.115940 BFGS: 343 17:04:18 -157.731012 2.108636 BFGS: 344 17:04:18 -157.734979 2.101082 BFGS: 345 17:04:18 -157.739048 2.093604 BFGS: 346 17:04:18 -157.743217 2.085831 BFGS: 347 17:04:18 -157.747483 2.078151 BFGS: 348 17:04:19 -157.751841 2.070125 BFGS: 349 17:04:19 -157.756290 2.062255 BFGS: 350 17:04:19 -157.760823 2.053971 BFGS: 351 17:04:19 -157.765442 2.045940 BFGS: 352 17:04:19 -157.770136 2.037381 BFGS: 353 17:04:19 -157.774911 2.029218 BFGS: 354 17:04:19 -157.779755 2.020384 BFGS: 355 17:04:19 -157.784680 2.012165 BFGS: 356 17:04:19 -157.789668 2.003003 BFGS: 357 17:04:19 -157.794735 1.994764 BFGS: 358 17:04:19 -157.799858 1.985234 BFGS: 359 17:04:19 -157.805060 1.977008 BFGS: 360 17:04:19 -157.810309 1.967096 BFGS: 361 17:04:19 -157.815639 1.958820 BFGS: 362 17:04:19 -157.821007 1.948661 BFGS: 363 17:04:19 -157.826457 1.940209 BFGS: 364 17:04:20 -157.831942 1.929973 BFGS: 365 17:04:20 -157.837505 1.921218 BFGS: 366 17:04:20 -157.843102 1.910973 BFGS: 367 17:04:20 -157.848776 1.901849 BFGS: 368 17:04:20 -157.854490 1.891532 BFGS: 369 17:04:20 -157.860277 1.882077 BFGS: 370 17:04:20 -157.866101 1.871736 BFGS: 371 17:04:20 -157.871995 1.862001 BFGS: 372 17:04:20 -157.877923 1.851602 BFGS: 373 17:04:20 -157.883920 1.841621 BFGS: 374 17:04:20 -157.889945 1.831137 BFGS: 375 17:04:20 -157.896040 1.820964 BFGS: 376 17:04:20 -157.902153 1.810390 BFGS: 377 17:04:20 -157.908342 1.800015 BFGS: 378 17:04:20 -157.914537 1.789332 BFGS: 379 17:04:21 -157.920816 1.778747 BFGS: 380 17:04:21 -157.927084 1.767953 BFGS: 381 17:04:21 -157.933453 1.757163 BFGS: 382 17:04:21 -157.939785 1.746290 BFGS: 383 17:04:21 -157.946243 1.735324 BFGS: 384 17:04:21 -157.952628 1.724363 BFGS: 385 17:04:21 -157.959168 1.713210 BFGS: 386 17:04:21 -157.965604 1.702155 BFGS: 387 17:04:21 -157.972214 1.690800 BFGS: 388 17:04:21 -157.978700 1.679598 BFGS: 389 17:04:21 -157.985363 1.668114 BFGS: 390 17:04:22 -157.991905 1.656737 BFGS: 391 17:04:22 -157.998608 1.645163 BFGS: 392 17:04:22 -158.005202 1.633557 BFGS: 393 17:04:22 -158.011936 1.621924 BFGS: 394 17:04:22 -158.018573 1.609924 BFGS: 395 17:04:22 -158.025335 1.598225 BFGS: 396 17:04:22 -158.032004 1.585858 BFGS: 397 17:04:22 -158.038786 1.574146 BFGS: 398 17:04:22 -158.045485 1.561443 BFGS: 399 17:04:22 -158.052276 1.549695 BFGS: 400 17:04:23 -158.058997 1.536700 BFGS: 401 17:04:23 -158.065785 1.524701 BFGS: 402 17:04:23 -158.072521 1.511383 BFGS: 403 17:04:23 -158.079302 1.499220 BFGS: 404 17:04:23 -158.086041 1.485622 BFGS: 405 17:04:23 -158.092811 1.473379 BFGS: 406 17:04:23 -158.099545 1.459687 BFGS: 407 17:04:23 -158.106305 1.447719 BFGS: 408 17:04:23 -158.113033 1.433726 BFGS: 409 17:04:23 -158.119762 1.421890 BFGS: 410 17:04:23 -158.126462 1.407562 BFGS: 411 17:04:23 -158.133151 1.395759 BFGS: 412 17:04:23 -158.139814 1.380826 BFGS: 413 17:04:23 -158.146452 1.369225 BFGS: 414 17:04:24 -158.153071 1.353654 BFGS: 415 17:04:24 -158.159642 1.342130 BFGS: 416 17:04:24 -158.166210 1.326131 BFGS: 417 17:04:24 -158.172704 1.314540 BFGS: 418 17:04:24 -158.179221 1.298397 BFGS: 419 17:04:24 -158.185632 1.286419 BFGS: 420 17:04:24 -158.192095 1.270546 BFGS: 421 17:04:24 -158.198412 1.257938 BFGS: 422 17:04:24 -158.204819 1.242492 BFGS: 423 17:04:24 -158.211027 1.229037 BFGS: 424 17:04:24 -158.217378 1.214094 BFGS: 425 17:04:24 -158.223463 1.199676 BFGS: 426 17:04:24 -158.229750 1.185403 BFGS: 427 17:04:25 -158.235714 1.169948 BFGS: 428 17:04:25 -158.241900 1.156276 BFGS: 429 17:04:25 -158.247767 1.140138 BFGS: 430 17:04:25 -158.253810 1.126617 BFGS: 431 17:04:25 -158.259595 1.110209 BFGS: 432 17:04:25 -158.265475 1.096293 BFGS: 433 17:04:25 -158.271166 1.079825 BFGS: 434 17:04:25 -158.276889 1.065488 BFGS: 435 17:04:25 -158.282469 1.049056 BFGS: 436 17:04:25 -158.288039 1.034349 BFGS: 437 17:04:26 -158.293489 1.017943 BFGS: 438 17:04:26 -158.298901 1.002785 BFGS: 439 17:04:26 -158.304215 0.986417 BFGS: 440 17:04:26 -158.309466 0.970863 BFGS: 441 17:04:26 -158.314632 0.954519 BFGS: 442 17:04:26 -158.319712 0.938440 BFGS: 443 17:04:26 -158.324722 0.922386 BFGS: 444 17:04:26 -158.329599 0.905977 BFGS: 445 17:04:26 -158.334453 0.890022 BFGS: 446 17:04:27 -158.339150 0.873089 BFGS: 447 17:04:27 -158.343842 0.857188 BFGS: 448 17:04:27 -158.348362 0.839829 BFGS: 449 17:04:27 -158.352877 0.823712 BFGS: 450 17:04:27 -158.357222 0.806036 BFGS: 451 17:04:27 -158.361548 0.789515 BFGS: 452 17:04:27 -158.365714 0.771773 BFGS: 453 17:04:27 -158.369850 0.754939 BFGS: 454 17:04:28 -158.373832 0.737199 BFGS: 455 17:04:28 -158.377777 0.720180 BFGS: 456 17:04:28 -158.381566 0.702401 BFGS: 457 17:04:28 -158.385320 0.685056 BFGS: 458 17:04:28 -158.388904 0.667244 BFGS: 459 17:04:28 -158.392472 0.649573 BFGS: 460 17:04:28 -158.395844 0.631785 BFGS: 461 17:04:28 -158.399225 0.613625 BFGS: 462 17:04:28 -158.402377 0.595885 BFGS: 463 17:04:28 -158.405565 0.576963 BFGS: 464 17:04:28 -158.408508 0.559289 BFGS: 465 17:04:28 -158.411479 0.540043 BFGS: 466 17:04:28 -158.414229 0.522164 BFGS: 467 17:04:28 -158.416966 0.502747 BFGS: 468 17:04:28 -158.419523 0.484664 BFGS: 469 17:04:28 -158.422028 0.465189 BFGS: 470 17:04:29 -158.424382 0.446934 BFGS: 471 17:04:29 -158.426658 0.427261 BFGS: 472 17:04:29 -158.428800 0.408922 BFGS: 473 17:04:29 -158.430851 0.388894 BFGS: 474 17:04:29 -158.432776 0.370775 BFGS: 475 17:04:29 -158.434601 0.350081 BFGS: 476 17:04:29 -158.436307 0.332551 BFGS: 477 17:04:29 -158.437907 0.310625 BFGS: 478 17:04:29 -158.439394 0.294588 BFGS: 479 17:04:29 -158.440768 0.270360 BFGS: 480 17:04:29 -158.442038 0.256730 BFGS: 481 17:04:29 -158.443188 0.229777 BFGS: 482 17:04:29 -158.444241 0.217338 BFGS: 483 17:04:29 -158.445173 0.190616 BFGS: 484 17:04:29 -158.446010 0.175726 BFGS: 485 17:04:29 -158.446729 0.151333 BFGS: 486 17:04:29 -158.447353 0.133464 BFGS: 487 17:04:29 -158.447863 0.110829 BFGS: 488 17:04:30 -158.448281 0.091013 BFGS: 489 17:04:30 -158.448588 0.069197 BFGS: 490 17:04:30 -158.448810 0.047634 BFGS: 491 17:04:30 -158.448926 0.027380 BFGS: 492 17:04:30 -158.448973 0.023970 BFGS: 493 17:04:30 -158.449001 0.021457 BFGS: 494 17:04:30 -158.449048 0.015813 BFGS: 495 17:04:30 -158.449093 0.006891 BFGS: 496 17:04:30 -158.449100 0.007754 BFGS: 497 17:04:30 -158.449105 0.006892 BFGS: 498 17:04:30 -158.449110 0.005090 BFGS: 499 17:04:31 -158.449114 0.002533 BFGS: 500 17:04:31 -158.449115 0.001469 BFGS: 501 17:04:31 -158.449115 0.001020 BFGS: 502 17:04:31 -158.449115 0.000582 BFGS: 503 17:04:31 -158.449115 0.000279 BFGS: 504 17:04:31 -158.449115 0.000173 BFGS: 505 17:04:31 -158.449115 0.000147 BFGS: 506 17:04:31 -158.449115 0.000111 BFGS: 507 17:04:31 -158.449115 0.000060 BFGS: 508 17:04:31 -158.449115 0.000048 BFGS: 509 17:04:32 -158.449115 0.000025 BFGS: 510 17:04:32 -158.449115 0.000018 BFGS: 511 17:04:32 -158.449115 0.000014 BFGS: 512 17:04:32 -158.449115 0.000008 BFGS: 513 17:04:32 -158.449115 0.000003 BFGS: 514 17:04:32 -158.449115 0.000002 BFGS: 515 17:04:32 -158.449115 0.000001 BFGS: 516 17:04:32 -158.449115 0.000000 BFGS: 517 17:04:32 -158.449115 0.000000 BFGS: 518 17:04:32 -158.449115 0.000000 BFGS: 519 17:04:32 -158.449115 0.000000 BFGS: 520 17:04:32 -158.449115 0.000000 BFGS: 521 17:04:32 -158.449115 0.000000 BFGS: 522 17:04:32 -158.449115 0.000000 BFGS: 523 17:04:32 -158.449115 0.000000 BFGS: 524 17:04:32 -158.449115 0.000000 BFGS: 525 17:04:32 -158.449115 0.000000 BFGS: 526 17:04:32 -158.449115 0.000000 BFGS: 527 17:04:32 -158.449115 0.000000 Minimization converged after 527 steps. Maximum force component: 7.81534576589257e-09 eV/Angstrom Maximum stress component: 1.812515614414217e-10 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 = [[0.01566591 0.26278965 0.77270972] [0.73270088 0.92942226 0.58819917] [0.35525772 0.36697006 0.28845674] [0.21867179 0.55591899 0.57305214] [0.65328058 0.53706854 0.8517452 ] [0.02777157 0.1069483 0.39315848] [0.69960978 0.53858932 0.32582447] [0.52500961 0.08905153 0.76032083] [0.93856502 0.8010204 0.09978081] [0.53038179 0.17328546 0.09941128] [0.34489065 0.85957659 0.30027724] [0.28793083 0.75104623 0.91397234] [0.41538337 0.64008103 0.1974247 ] [0.93982475 0.28741802 0.5087962 ] [0.4934805 0.07954245 0.32137754] [0.46939402 0.35329313 0.82586456] [0.12332033 0.84385118 0.34417131] [0.7295609 0.82312687 0.83719063]] cellpar = Cell([[6.766634278971935, -0.4104839177512149, -1.0063223118096631], [1.3530020686947728, 3.7883712915612686, 3.32983986280628], [-2.588719518094806, -1.8065605296894918, 6.019500471453407]]) forces = [[-3.60206495e-09 -2.46498789e-09 4.23775248e-09] [-7.81534577e-09 -3.30744709e-09 -3.86930949e-09] [ 3.15832825e-09 -8.23607631e-10 1.13798011e-09] [-2.84438031e-09 -7.76589970e-10 1.23455237e-10] [-3.49993917e-09 4.69300343e-09 -3.73634328e-09] [-3.95408121e-09 5.52071114e-09 -3.91392448e-09] [-5.66102204e-09 -3.18333470e-09 6.23475677e-09] [ 5.17472771e-09 -1.24445826e-09 6.37846946e-09] [-8.87067487e-10 -1.44376561e-09 3.49282575e-09] [ 6.71979458e-09 -4.17917240e-09 -1.48914594e-09] [ 6.73668559e-10 -1.08805483e-09 -3.68708381e-09] [-2.24875060e-09 4.56944623e-09 -8.89946880e-10] [ 2.91543471e-09 8.32226037e-10 2.00803149e-09] [ 2.51012289e-10 3.03569137e-09 1.06649771e-09] [ 2.93142479e-09 5.82846513e-09 -5.80383909e-09] [ 7.97560828e-10 -4.46196018e-09 -1.15502517e-09] [ 7.31929941e-09 7.81387816e-10 1.34034101e-09] [ 5.71401011e-10 -2.28755975e-09 -1.47547939e-09]] stress = [ 1.84567113e-11 -1.43378499e-11 -1.81251561e-10 1.49435300e-10 4.26927856e-11 5.11684808e-11] energy per atom = -8.802728608563442 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0