element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 01:40:28 -541.329041 25.290457 BFGS: 1 01:40:29 -576.123535 17.431427 BFGS: 2 01:40:29 -603.983755 12.790318 BFGS: 3 01:40:34 -625.944892 11.545681 BFGS: 4 01:40:46 -650.090511 9.648057 BFGS: 5 01:41:20 -665.894866 10.163377 BFGS: 6 01:41:52 -678.887385 11.291547 BFGS: 7 01:42:26 -692.692650 12.554117 BFGS: 8 01:42:43 -706.013803 13.199527 BFGS: 9 01:43:02 -717.587628 9.161623 BFGS: 10 01:43:21 -719.709899 14.513539 BFGS: 11 01:43:42 -722.288074 4.279775 BFGS: 12 01:44:00 -723.111439 4.396120 BFGS: 13 01:44:21 -723.724987 4.465797 BFGS: 14 01:44:39 -724.274172 4.519542 BFGS: 15 01:44:58 -724.800823 4.563011 BFGS: 16 01:45:10 -725.318614 4.603386 BFGS: 17 01:45:23 -725.833023 4.641997 BFGS: 18 01:45:34 -726.347008 4.680010 BFGS: 19 01:45:47 -726.861955 4.718060 BFGS: 20 01:45:55 -727.378402 4.756508 BFGS: 21 01:46:02 -727.896450 4.795996 BFGS: 22 01:46:14 -728.414118 4.835726 BFGS: 23 01:46:24 -728.930113 4.876571 BFGS: 24 01:46:34 -729.444321 4.918027 BFGS: 25 01:46:38 -729.956571 4.959947 BFGS: 26 01:46:44 -730.466687 5.002247 BFGS: 27 01:46:46 -730.974497 5.044864 BFGS: 28 01:46:53 -731.479836 5.087736 BFGS: 29 01:46:57 -731.982540 5.130806 BFGS: 30 01:46:58 -732.482449 5.174017 BFGS: 31 01:47:00 -732.979412 5.217315 BFGS: 32 01:47:03 -733.473277 5.260646 BFGS: 33 01:47:11 -733.963901 5.303957 BFGS: 34 01:47:17 -734.451146 5.347196 BFGS: 35 01:47:26 -734.935174 5.391100 BFGS: 36 01:47:29 -735.416344 5.433821 BFGS: 37 01:47:31 -735.893676 5.476576 BFGS: 38 01:47:32 -736.367094 5.519079 BFGS: 39 01:47:33 -736.836667 5.561279 BFGS: 40 01:47:33 -737.302690 5.603826 BFGS: 41 01:47:35 -737.764490 5.645608 BFGS: 42 01:47:37 -738.221893 5.686944 BFGS: 43 01:47:38 -738.674800 5.727792 BFGS: 44 01:47:40 -739.123125 5.768114 BFGS: 45 01:47:44 -739.566792 5.807875 BFGS: 46 01:47:47 -740.005739 5.847041 BFGS: 47 01:47:51 -740.439916 5.885578 BFGS: 48 01:47:52 -740.869287 5.923458 BFGS: 49 01:47:56 -741.293833 5.960651 BFGS: 50 01:47:59 -741.713552 6.016005 BFGS: 51 01:48:06 -742.128461 6.167413 BFGS: 52 01:48:08 -742.538600 6.317774 BFGS: 53 01:48:09 -742.944031 6.466988 BFGS: 54 01:48:10 -743.344842 6.614949 BFGS: 55 01:48:12 -743.741150 6.761550 BFGS: 56 01:48:14 -744.133100 6.906678 BFGS: 57 01:48:15 -744.521067 7.049968 BFGS: 58 01:48:16 -744.904659 7.191868 BFGS: 59 01:48:17 -745.284619 7.335704 BFGS: 60 01:48:19 -745.661173 7.473806 BFGS: 61 01:48:20 -746.034535 7.610584 BFGS: 62 01:48:22 -746.405128 7.744968 BFGS: 63 01:48:25 -746.773326 7.877003 BFGS: 64 01:48:28 -747.139635 8.007355 BFGS: 65 01:48:32 -747.504590 8.134606 BFGS: 66 01:48:34 -747.868539 8.258958 BFGS: 67 01:48:35 -748.231939 8.380619 BFGS: 68 01:48:36 -748.595280 8.499493 BFGS: 69 01:48:37 -748.959168 8.616144 BFGS: 70 01:48:44 -749.323780 8.729510 BFGS: 71 01:48:52 -749.689872 8.840365 BFGS: 72 01:48:56 -750.057804 8.948454 BFGS: 73 01:49:00 -750.427610 9.054127 BFGS: 74 01:49:01 -750.798873 9.157844 BFGS: 75 01:49:02 -751.171071 9.260156 BFGS: 76 01:49:04 -751.543910 9.361515 BFGS: 77 01:49:08 -751.917231 9.462272 BFGS: 78 01:49:10 -752.290862 9.562763 BFGS: 79 01:49:12 -752.663806 9.663517 BFGS: 80 01:49:13 -753.033909 9.769145 BFGS: 81 01:49:16 -753.401218 9.879274 BFGS: 82 01:49:18 -753.765041 9.991712 BFGS: 83 01:49:20 -754.126363 10.105751 BFGS: 84 01:49:23 -754.484035 10.227281 BFGS: 85 01:49:26 -754.837743 10.352209 BFGS: 86 01:49:30 -755.186774 10.482132 BFGS: 87 01:49:31 -755.530461 10.617345 BFGS: 88 01:49:34 -755.868084 10.759371 BFGS: 89 01:49:36 -756.198651 10.906969 BFGS: 90 01:49:37 -756.521263 11.061596 BFGS: 91 01:49:38 -756.835335 11.223049 BFGS: 92 01:49:39 -757.140841 11.390865 BFGS: 93 01:49:40 -757.438703 11.563632 BFGS: 94 01:49:43 -757.730957 11.739089 BFGS: 95 01:49:45 -758.020298 11.914639 BFGS: 96 01:49:46 -758.309316 12.087354 BFGS: 97 01:49:48 -758.598002 12.259204 BFGS: 98 01:49:51 -758.888930 12.426266 BFGS: 99 01:49:54 -759.182002 12.589739 BFGS: 100 01:49:58 -759.477553 12.749127 BFGS: 101 01:50:00 -759.776142 12.904214 BFGS: 102 01:50:02 -760.078581 13.054515 BFGS: 103 01:50:12 -760.386185 13.197973 BFGS: 104 01:50:15 -760.698511 13.338198 BFGS: 105 01:50:15 -761.019055 13.470813 BFGS: 106 01:50:16 -761.348930 13.596131 BFGS: 107 01:50:17 -761.689393 13.713377 BFGS: 108 01:50:18 -762.041464 13.822275 BFGS: 109 01:50:19 -762.405807 13.922642 BFGS: 110 01:50:21 -762.782694 14.014529 BFGS: 111 01:50:22 -763.172042 14.098139 BFGS: 112 01:50:23 -763.573489 14.173789 BFGS: 113 01:50:24 -763.986481 14.241863 BFGS: 114 01:50:25 -764.410359 14.302580 BFGS: 115 01:50:28 -764.843942 14.356803 BFGS: 116 01:50:30 -765.286836 14.405138 BFGS: 117 01:50:33 -765.738485 14.449395 BFGS: 118 01:50:34 -766.196156 14.487811 BFGS: 119 01:50:35 -766.661675 14.519721 BFGS: 120 01:50:36 -767.134167 14.546591 BFGS: 121 01:50:37 -767.613003 14.568455 BFGS: 122 01:50:37 -768.097584 14.585744 BFGS: 123 01:50:39 -768.587397 14.598664 BFGS: 124 01:50:40 -769.081981 14.607446 BFGS: 125 01:50:41 -769.580994 14.612272 BFGS: 126 01:50:42 -770.085864 14.610934 BFGS: 127 01:50:46 -770.593831 14.608373 BFGS: 128 01:50:47 -771.105057 14.601642 BFGS: 129 01:50:47 -771.619201 14.591902 BFGS: 130 01:50:49 -772.136124 14.578803 BFGS: 131 01:50:49 -772.655637 14.562573 BFGS: 132 01:50:50 -773.177596 14.543219 BFGS: 133 01:50:50 -773.701870 14.520823 BFGS: 134 01:50:51 -774.228351 14.495428 BFGS: 135 01:50:52 -774.756951 14.467081 BFGS: 136 01:50:53 -775.287598 14.435814 BFGS: 137 01:50:53 -775.820236 14.401654 BFGS: 138 01:50:54 -776.354824 14.364619 BFGS: 139 01:50:55 -776.891333 14.324720 BFGS: 140 01:50:56 -777.429745 14.281962 BFGS: 141 01:50:56 -777.965602 14.236720 BFGS: 142 01:50:57 -778.497481 14.189163 BFGS: 143 01:50:59 -779.025508 14.139334 BFGS: 144 01:51:05 -779.549808 14.087268 BFGS: 145 01:51:08 -780.070518 14.029792 BFGS: 146 01:51:21 -780.586057 13.974145 BFGS: 147 01:51:30 -781.098469 13.915099 BFGS: 148 01:51:30 -781.606461 13.854727 BFGS: 149 01:51:33 -782.111952 13.791793 BFGS: 150 01:51:35 -782.615041 13.726952 BFGS: 151 01:51:37 -783.115718 13.660020 BFGS: 152 01:51:37 -783.614040 13.591091 BFGS: 153 01:51:37 -784.110065 13.520165 BFGS: 154 01:51:38 -784.603872 13.447273 BFGS: 155 01:51:38 -785.095546 13.372434 BFGS: 156 01:51:39 -785.585178 13.295673 BFGS: 157 01:51:39 -786.072865 13.217012 BFGS: 158 01:51:39 -786.558707 13.136476 BFGS: 159 01:51:41 -787.042803 13.054088 BFGS: 160 01:51:43 -787.525251 12.969873 BFGS: 161 01:51:45 -788.006148 12.883858 BFGS: 162 01:51:48 -788.485589 12.796067 BFGS: 163 01:51:57 -788.963665 12.706529 BFGS: 164 01:52:00 -789.440463 12.615269 BFGS: 165 01:52:01 -789.916066 12.522317 BFGS: 166 01:52:04 -790.390553 12.427701 BFGS: 167 01:52:09 -790.863997 12.331450 BFGS: 168 01:52:10 -791.336467 12.233593 BFGS: 169 01:52:17 -791.808028 12.134162 BFGS: 170 01:52:17 -792.278740 12.033185 BFGS: 171 01:52:19 -792.748656 11.930695 BFGS: 172 01:52:20 -793.217829 11.826721 BFGS: 173 01:52:21 -793.686303 11.721295 BFGS: 174 01:52:22 -794.154122 11.614449 BFGS: 175 01:52:23 -794.621323 11.506212 BFGS: 176 01:52:24 -795.087942 11.396618 BFGS: 177 01:52:24 -795.554012 11.285696 BFGS: 178 01:52:25 -796.019655 11.172968 BFGS: 179 01:52:26 -796.485575 11.060829 BFGS: 180 01:52:27 -796.950775 10.947386 BFGS: 181 01:52:28 -797.415336 10.832600 BFGS: 182 01:52:29 -797.879336 10.716526 BFGS: 183 01:52:31 -798.342836 10.599202 BFGS: 184 01:52:32 -798.805884 10.480668 BFGS: 185 01:52:32 -799.268524 10.360963 BFGS: 186 01:52:33 -799.730791 10.240127 BFGS: 187 01:52:34 -800.192717 10.118195 BFGS: 188 01:52:35 -800.654329 9.995204 BFGS: 189 01:52:36 -801.115655 9.871190 BFGS: 190 01:52:38 -801.576721 9.746187 BFGS: 191 01:52:40 -802.037552 9.620228 BFGS: 192 01:52:42 -802.498175 9.493347 BFGS: 193 01:52:44 -802.958617 9.365576 BFGS: 194 01:52:47 -803.418905 9.236947 BFGS: 195 01:52:48 -803.879070 9.107491 BFGS: 196 01:52:50 -804.339144 8.977240 BFGS: 197 01:52:51 -804.799161 8.846224 BFGS: 198 01:52:52 -805.259158 8.714474 BFGS: 199 01:52:53 -805.719173 8.582020 BFGS: 200 01:52:54 -806.179249 8.448893 BFGS: 201 01:52:55 -806.639430 8.315123 BFGS: 202 01:52:56 -807.099764 8.180741 BFGS: 203 01:52:58 -807.560302 8.045778 BFGS: 204 01:52:59 -808.021098 7.910263 BFGS: 205 01:53:01 -808.481183 7.774531 BFGS: 206 01:53:02 -808.934451 7.640450 BFGS: 207 01:53:03 -809.381055 7.508048 BFGS: 208 01:53:05 -809.821143 7.377349 BFGS: 209 01:53:06 -810.254865 7.248371 BFGS: 210 01:53:07 -810.682370 7.121130 BFGS: 211 01:53:07 -811.103806 6.995638 BFGS: 212 01:53:08 -811.519322 6.871902 BFGS: 213 01:53:08 -811.929066 6.749930 BFGS: 214 01:53:08 -812.333185 6.629723 BFGS: 215 01:53:09 -812.731826 6.511282 BFGS: 216 01:53:10 -813.125137 6.394604 BFGS: 217 01:53:11 -813.513263 6.279685 BFGS: 218 01:53:11 -813.896348 6.166518 BFGS: 219 01:53:12 -814.274535 6.055093 BFGS: 220 01:53:12 -814.648028 5.943612 BFGS: 221 01:53:13 -815.014637 5.836909 BFGS: 222 01:53:13 -815.377672 5.732252 BFGS: 223 01:53:14 -815.732168 5.719363 BFGS: 224 01:53:15 -816.084438 5.716210 BFGS: 225 01:53:16 -816.434010 5.713444 BFGS: 226 01:53:17 -816.780558 5.711026 BFGS: 227 01:53:19 -817.123901 5.708932 BFGS: 228 01:53:27 -817.463952 5.707146 BFGS: 229 01:53:29 -817.800688 5.705655 BFGS: 230 01:53:30 -818.134124 5.704451 BFGS: 231 01:53:31 -818.464302 5.703524 BFGS: 232 01:53:31 -818.791281 5.702869 BFGS: 233 01:53:32 -819.115132 5.702479 BFGS: 234 01:53:33 -819.435929 5.702349 BFGS: 235 01:53:34 -819.753751 5.702473 BFGS: 236 01:53:35 -820.068679 5.702847 BFGS: 237 01:53:37 -820.380790 5.703464 BFGS: 238 01:53:39 -820.690162 5.704320 BFGS: 239 01:53:41 -820.996869 5.705410 BFGS: 240 01:53:43 -821.301104 5.710547 BFGS: 241 01:53:44 -821.597181 5.711859 BFGS: 242 01:53:45 -821.892302 5.713494 BFGS: 243 01:53:45 -822.186281 5.715386 BFGS: 244 01:53:46 -822.478851 5.717516 BFGS: 245 01:53:46 -822.769817 5.719870 BFGS: 246 01:53:47 -823.059046 5.722437 BFGS: 247 01:53:48 -823.346446 5.725207 BFGS: 248 01:53:49 -823.631960 5.728172 BFGS: 249 01:53:50 -823.915553 5.731324 BFGS: 250 01:53:51 -824.197207 5.734657 BFGS: 251 01:53:52 -824.476917 5.738165 BFGS: 252 01:53:52 -824.754683 5.741842 BFGS: 253 01:53:53 -825.030662 5.750810 BFGS: 254 01:53:54 -825.298632 5.754754 BFGS: 255 01:53:58 -825.566189 5.758817 BFGS: 256 01:54:12 -825.833042 5.763041 BFGS: 257 01:54:16 -826.098959 5.767428 BFGS: 258 01:54:21 -826.363757 5.771972 BFGS: 259 01:54:22 -826.627292 5.776664 BFGS: 260 01:54:23 -826.889453 5.781499 BFGS: 261 01:54:26 -827.150153 5.786469 BFGS: 262 01:54:33 -827.409328 5.791568 BFGS: 263 01:54:35 -827.666929 5.796791 BFGS: 264 01:54:39 -827.922919 5.802134 BFGS: 265 01:54:46 -828.177451 5.812563 BFGS: 266 01:54:50 -828.417415 5.817945 BFGS: 267 01:54:51 -828.659716 5.823509 BFGS: 268 01:54:52 -828.903298 5.829212 BFGS: 269 01:54:53 -829.147324 5.835040 BFGS: 270 01:54:53 -829.391194 5.840981 BFGS: 271 01:54:54 -829.634476 5.847026 BFGS: 272 01:54:54 -829.876861 5.853167 BFGS: 273 01:54:55 -830.118124 5.859397 BFGS: 274 01:54:56 -830.358340 5.872045 BFGS: 275 01:55:08 -830.588375 5.878224 BFGS: 276 01:55:12 -830.817816 5.884575 BFGS: 277 01:55:14 -831.046548 5.891022 BFGS: 278 01:55:27 -831.274452 5.897553 BFGS: 279 01:55:30 -831.501422 5.904161 BFGS: 280 01:55:37 -831.727367 5.910842 BFGS: 281 01:55:38 -831.952209 5.917593 BFGS: 282 01:55:38 -832.175882 5.924409 BFGS: 283 01:55:39 -832.398333 5.931287 BFGS: 284 01:55:40 -832.619516 5.938224 BFGS: 285 01:55:41 -832.839395 5.945217 BFGS: 286 01:55:43 -833.057939 5.952263 BFGS: 287 01:55:44 -833.275125 5.959360 BFGS: 288 01:55:48 -833.490934 5.966505 BFGS: 289 01:55:50 -833.705354 5.973697 BFGS: 290 01:55:55 -833.918374 5.980932 BFGS: 291 01:55:57 -834.130207 5.994323 BFGS: 292 01:55:57 -834.345618 6.001796 BFGS: 293 01:55:59 -834.558848 6.009256 BFGS: 294 01:56:12 -834.769874 6.016740 BFGS: 295 01:56:20 -834.978762 6.024249 BFGS: 296 01:56:22 -835.185605 6.031781 BFGS: 297 01:56:23 -835.390506 6.039337 BFGS: 298 01:56:23 -835.593580 6.046915 BFGS: 299 01:56:28 -835.794949 6.054515 BFGS: 300 01:56:39 -835.994757 6.062137 BFGS: 301 01:56:43 -836.193189 6.069781 BFGS: 302 01:56:47 -836.390595 6.077447 BFGS: 303 01:56:48 -836.586480 6.085136 BFGS: 304 01:56:49 -836.781017 6.092849 BFGS: 305 01:56:56 -836.974514 6.100589 BFGS: 306 01:56:57 -837.167389 6.110137 BFGS: 307 01:56:59 -837.358776 6.117945 BFGS: 308 01:57:07 -837.550597 6.125805 BFGS: 309 01:57:07 -837.743116 6.133718 BFGS: 310 01:57:08 -837.936636 6.141684 BFGS: 311 01:57:19 -838.131453 6.149708 BFGS: 312 01:57:42 -838.327842 6.157793 BFGS: 313 01:58:00 -838.526052 6.165946 BFGS: 314 01:58:13 -838.726303 6.174172 BFGS: 315 01:58:18 -838.928783 6.182479 BFGS: 316 01:58:24 -839.133652 6.190873 BFGS: 317 01:58:25 -839.341042 6.199361 BFGS: 318 01:58:28 -839.551055 6.207949 BFGS: 319 01:58:30 -839.763771 6.216644 BFGS: 320 01:58:31 -839.979244 6.225454 BFGS: 321 01:58:36 -840.197505 6.234384 BFGS: 322 01:58:42 -840.418567 6.243441 BFGS: 323 01:58:45 -840.642423 6.252632 BFGS: 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02:14:00 -1185.522132 18.428118 BFGS: 786 02:14:01 -1186.630504 18.479354 BFGS: 787 02:14:03 -1187.740554 18.526171 BFGS: 788 02:14:04 -1188.853847 18.577033 BFGS: 789 02:14:05 -1189.968412 18.631595 BFGS: 790 02:14:05 -1191.081816 18.681346 BFGS: 791 02:14:06 -1192.196958 18.730732 BFGS: 792 02:14:06 -1193.313754 18.786105 BFGS: 793 02:14:07 -1194.422107 18.834040 BFGS: 794 02:14:10 -1195.532586 18.881572 BFGS: 795 02:14:11 -1196.644990 18.929120 BFGS: 796 02:14:14 -1197.767125 18.976031 BFGS: 797 02:14:15 -1198.890783 19.022438 BFGS: 798 02:14:16 -1200.016029 19.064274 BFGS: 799 02:14:18 -1201.141572 19.109517 BFGS: 800 02:14:18 -1202.269142 19.155563 BFGS: 801 02:14:19 -1203.413560 19.200352 BFGS: 802 02:14:19 -1204.559783 19.244661 BFGS: 803 02:14:20 -1205.706733 19.288280 BFGS: 804 02:14:21 -1206.854323 19.331164 BFGS: 805 02:14:22 -1208.002626 19.373297 BFGS: 806 02:14:24 -1209.151762 19.414665 BFGS: 807 02:14:26 -1210.301867 19.455262 BFGS: 808 02:14:26 -1211.453090 19.495080 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02:15:38 -1306.959248 20.989505 BFGS: 881 02:15:39 -1308.317402 20.995749 BFGS: 882 02:15:40 -1309.673794 21.001943 BFGS: 883 02:15:43 -1311.028910 21.010290 BFGS: 884 02:15:45 -1312.378947 21.016353 BFGS: 885 02:15:47 -1313.728464 21.022213 BFGS: 886 02:15:49 -1315.077008 21.027978 BFGS: 887 02:15:49 -1316.424617 21.033623 BFGS: 888 02:15:50 -1317.771284 21.039135 BFGS: 889 02:15:51 -1319.117424 21.045613 BFGS: 890 02:15:52 -1320.461267 21.050929 BFGS: 891 02:15:53 -1321.805120 21.057861 BFGS: 892 02:15:53 -1323.144893 21.062567 BFGS: 893 02:15:54 -1324.483521 21.067270 BFGS: 894 02:15:56 -1325.821487 21.071792 BFGS: 895 02:15:58 -1327.158648 21.076126 BFGS: 896 02:15:59 -1328.495012 21.079025 BFGS: 897 02:16:01 -1329.830688 21.088992 BFGS: 898 02:16:05 -1331.164915 21.104856 BFGS: 899 02:16:06 -1332.499824 21.108534 BFGS: 900 02:16:06 -1333.834192 21.123558 BFGS: 901 02:16:07 -1335.168257 21.131196 BFGS: 902 02:16:08 -1336.499193 21.142118 BFGS: 903 02:16:10 -1337.829094 21.143796 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02:18:35 -1483.946096 14.960179 BFGS: 1023 02:18:36 -1485.143550 14.798310 BFGS: 1024 02:18:37 -1486.338105 14.634249 BFGS: 1025 02:18:38 -1487.528192 14.467718 BFGS: 1026 02:18:41 -1488.714618 14.298729 BFGS: 1027 02:18:47 -1489.896830 14.127231 BFGS: 1028 02:18:49 -1491.074595 13.953210 BFGS: 1029 02:18:51 -1492.247762 13.781985 BFGS: 1030 02:18:51 -1493.413601 13.603372 BFGS: 1031 02:18:52 -1494.574296 13.421746 BFGS: 1032 02:18:52 -1495.730145 13.237510 BFGS: 1033 02:18:53 -1496.879245 13.050589 BFGS: 1034 02:18:54 -1498.021455 12.861859 BFGS: 1035 02:18:54 -1499.156077 12.680120 BFGS: 1036 02:18:55 -1500.283029 12.493649 BFGS: 1037 02:18:56 -1501.398201 12.303048 BFGS: 1038 02:18:58 -1502.506620 12.106864 BFGS: 1039 02:18:59 -1503.606433 11.905417 BFGS: 1040 02:18:59 -1504.696138 11.864300 BFGS: 1041 02:19:00 -1505.775635 11.932903 BFGS: 1042 02:19:00 -1506.844188 12.002421 BFGS: 1043 02:19:02 -1507.904431 12.073462 BFGS: 1044 02:19:03 -1508.950154 12.146159 BFGS: 1045 02:19:04 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-1910.250954 10.773131 BFGS: 2013 02:38:03 -1911.116760 10.759538 BFGS: 2014 02:38:03 -1911.975803 10.746810 BFGS: 2015 02:38:05 -1912.828276 10.734949 BFGS: 2016 02:38:07 -1913.674362 10.723959 BFGS: 2017 02:38:07 -1914.514235 10.713847 BFGS: 2018 02:38:08 -1915.348063 10.704620 BFGS: 2019 02:38:08 -1916.176012 10.696286 BFGS: 2020 02:38:12 -1916.998241 10.688853 BFGS: 2021 02:38:13 -1917.814906 10.682332 BFGS: 2022 02:38:19 -1918.626370 10.677006 BFGS: 2023 02:38:25 -1919.434810 10.671512 BFGS: 2024 02:38:27 -1920.224654 10.667902 BFGS: 2025 02:38:30 -1921.021251 10.665180 BFGS: 2026 02:38:31 -1921.812394 10.669304 BFGS: 2027 02:38:32 -1922.591480 10.666487 BFGS: 2028 02:38:32 -1923.360678 10.666100 BFGS: 2029 02:38:33 -1924.132690 10.667123 BFGS: 2030 02:38:34 -1924.899558 10.669239 BFGS: 2031 02:38:37 -1925.660213 10.672459 BFGS: 2032 02:38:38 -1926.415084 10.676731 BFGS: 2033 02:38:39 -1927.164077 10.682051 BFGS: 2034 02:38:41 -1927.907344 10.688420 BFGS: 2035 02:38:44 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-1944.337943 11.237099 BFGS: 2059 02:39:16 -1944.981808 11.283800 BFGS: 2060 02:39:17 -1945.619533 11.330334 BFGS: 2061 02:39:18 -1946.259112 11.383832 BFGS: 2062 02:39:19 -1946.895042 11.441999 BFGS: 2063 02:39:20 -1947.526932 11.502680 BFGS: 2064 02:39:21 -1948.145738 11.575009 BFGS: 2065 02:39:22 -1948.768250 11.615292 BFGS: 2066 02:39:24 -1949.391553 11.657965 BFGS: 2067 02:39:28 -1950.009681 11.681271 BFGS: 2068 02:39:29 -1950.631469 11.709299 BFGS: 2069 02:39:30 -1951.257070 11.741137 BFGS: 2070 02:39:31 -1951.887173 11.777175 BFGS: 2071 02:39:31 -1952.522299 11.817400 BFGS: 2072 02:39:32 -1953.162916 11.861738 BFGS: 2073 02:39:33 -1953.809409 11.910024 BFGS: 2074 02:39:35 -1954.462089 11.962030 BFGS: 2075 02:39:35 -1955.121197 12.017487 BFGS: 2076 02:39:36 -1955.786922 12.076105 BFGS: 2077 02:39:37 -1956.459404 12.137591 BFGS: 2078 02:39:37 -1957.138744 12.201655 BFGS: 2079 02:39:38 -1957.825012 12.268023 BFGS: 2080 02:39:39 -1958.518522 12.342418 BFGS: 2081 02:39:40 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-1977.014590 14.133703 BFGS: 2105 02:39:58 -1977.843469 14.201218 BFGS: 2106 02:39:58 -1978.672801 14.266834 BFGS: 2107 02:39:59 -1979.504831 14.338462 BFGS: 2108 02:40:00 -1980.338177 14.400925 BFGS: 2109 02:40:00 -1981.174256 14.462367 BFGS: 2110 02:40:02 -1982.012274 14.522546 BFGS: 2111 02:40:02 -1982.852395 14.581552 BFGS: 2112 02:40:03 -1983.694526 14.639422 BFGS: 2113 02:40:04 -1984.538718 14.696067 BFGS: 2114 02:40:05 -1985.387194 14.753665 BFGS: 2115 02:40:05 -1986.236172 14.809061 BFGS: 2116 02:40:06 -1987.087270 14.862435 BFGS: 2117 02:40:06 -1987.948997 14.920009 BFGS: 2118 02:40:08 -1988.803278 14.973238 BFGS: 2119 02:40:08 -1989.662532 15.025407 BFGS: 2120 02:40:09 -1990.521362 15.076246 BFGS: 2121 02:40:10 -1991.382983 15.126244 BFGS: 2122 02:40:11 -1992.245682 15.175309 BFGS: 2123 02:40:12 -1993.110518 15.223594 BFGS: 2124 02:40:12 -1993.977050 15.275738 BFGS: 2125 02:40:13 -1994.845585 15.322215 BFGS: 2126 02:40:14 -1995.715809 15.368216 BFGS: 2127 02:40:15 -1996.587960 15.413646 BFGS: 2128 02:40:17 -1997.461829 15.458465 BFGS: 2129 02:40:17 -1998.337527 15.502682 BFGS: 2130 02:40:19 -1999.215129 15.548587 BFGS: 2131 02:40:20 -2000.100796 15.593653 BFGS: 2132 02:40:21 -2000.979250 15.636733 BFGS: 2133 02:40:22 -2001.865708 15.679019 BFGS: 2134 02:40:24 -2002.748069 15.720669 BFGS: 2135 02:40:26 -2003.637225 15.761687 BFGS: 2136 02:40:28 -2004.523127 15.802259 BFGS: 2137 02:40:28 -2005.415442 15.842184 BFGS: 2138 02:40:30 -2006.304518 15.881785 BFGS: 2139 02:40:30 -2007.200308 15.920680 BFGS: 2140 02:40:30 -2008.092120 15.959401 BFGS: 2141 02:40:31 -2008.991859 15.998038 BFGS: 2142 02:40:31 -2009.884643 16.035449 BFGS: 2143 02:40:32 -2010.791089 16.072047 BFGS: 2144 02:40:32 -2011.684070 16.110534 BFGS: 2145 02:40:33 -2012.597771 16.143514 BFGS: 2146 02:40:33 -2013.576574 16.177871 BFGS: 2147 02:40:34 -2014.482238 16.213704 BFGS: 2148 02:40:35 -2015.389195 16.248428 BFGS: 2149 02:40:36 -2016.297322 16.282696 BFGS: 2150 02:40:36 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2956 02:55:52 -2441.149845 7.611821 BFGS: 2957 02:55:53 -2441.283997 7.520229 BFGS: 2958 02:55:54 -2441.421060 7.429627 BFGS: 2959 02:55:54 -2441.561302 7.339916 BFGS: 2960 02:55:55 -2441.704939 7.251058 BFGS: 2961 02:55:56 -2441.852163 7.163051 BFGS: 2962 02:55:58 -2442.002423 7.076320 BFGS: 2963 02:55:59 -2442.155358 6.991134 BFGS: 2964 02:56:00 -2442.311059 6.907486 BFGS: 2965 02:56:01 -2442.469982 6.824797 BFGS: 2966 02:56:01 -2442.632361 6.746344 BFGS: 2967 02:56:02 -2442.797413 6.667912 BFGS: 2968 02:56:05 -2442.965697 6.591162 BFGS: 2969 02:56:08 -2443.137582 6.514150 BFGS: 2970 02:56:12 -2443.312416 6.439392 BFGS: 2971 02:56:14 -2443.490865 6.364012 BFGS: 2972 02:56:16 -2443.673439 6.298918 BFGS: 2973 02:56:17 -2443.858680 6.229271 BFGS: 2974 02:56:19 -2444.047389 6.161200 BFGS: 2975 02:56:20 -2444.239521 6.094591 BFGS: 2976 02:56:21 -2444.435120 6.023844 BFGS: 2977 02:56:22 -2444.635061 5.962077 BFGS: 2978 02:56:22 -2444.838799 5.902401 BFGS: 2979 02:56:23 -2445.045870 5.843652 BFGS: 2980 02:56:24 -2445.256363 5.785332 BFGS: 2981 02:56:25 -2445.470383 5.728041 BFGS: 2982 02:56:26 -2445.687921 5.672014 BFGS: 2983 02:56:26 -2445.908940 5.617314 BFGS: 2984 02:56:27 -2446.133486 5.563667 BFGS: 2985 02:56:28 -2446.362731 5.514942 BFGS: 2986 02:56:28 -2446.594663 5.465070 BFGS: 2987 02:56:29 -2446.829847 5.416045 BFGS: 2988 02:56:31 -2447.068239 5.368037 BFGS: 2989 02:56:31 -2447.309778 5.321145 BFGS: 2990 02:56:32 -2447.554379 5.275373 BFGS: 2991 02:56:33 -2447.802635 5.241093 BFGS: 2992 02:56:34 -2448.053134 5.197033 BFGS: 2993 02:56:35 -2448.308906 5.153014 BFGS: 2994 02:56:36 -2448.570835 5.123092 BFGS: 2995 02:56:37 -2448.832674 5.085053 BFGS: 2996 02:56:38 -2449.096923 5.046474 BFGS: 2997 02:56:39 -2449.363500 5.008020 BFGS: 2998 02:56:40 -2449.632721 4.980067 BFGS: 2999 02:56:41 -2449.903922 4.943157 BFGS: 3000 02:56:41 -2450.177253 4.906769 BFGS: 3001 02:56:41 -2450.452367 4.870630 BFGS: 3002 02:56:42 -2450.729477 4.834767 BFGS: 3003 02:56:42 -2451.009039 4.810289 BFGS: 3004 02:56:44 -2451.288596 4.774945 BFGS: 3005 02:56:44 -2451.569814 4.735770 BFGS: 3006 02:56:45 -2451.852912 4.705128 BFGS: 3007 02:56:46 -2452.135861 4.671754 BFGS: 3008 02:56:47 -2452.419806 4.651213 BFGS: 3009 02:56:47 -2452.703362 4.617334 BFGS: 3010 02:56:48 -2452.987663 4.583944 BFGS: 3011 02:56:51 -2453.271965 4.553800 BFGS: 3012 02:56:53 -2453.555989 4.523579 BFGS: 3013 02:56:54 -2453.839365 4.488070 BFGS: 3014 02:56:54 -2454.121976 4.452964 BFGS: 3015 02:56:55 -2454.403256 4.417477 BFGS: 3016 02:56:55 -2454.683112 4.381464 BFGS: 3017 02:56:56 -2454.961019 4.351684 BFGS: 3018 02:56:57 -2455.237165 4.315869 BFGS: 3019 02:56:58 -2455.510894 4.278577 BFGS: 3020 02:56:59 -2455.781797 4.240004 BFGS: 3021 02:56:59 -2456.049589 4.200799 BFGS: 3022 02:57:00 -2456.315080 4.166995 BFGS: 3023 02:57:00 -2456.576099 4.124396 BFGS: 3024 02:57:01 -2456.833246 4.081400 BFGS: 3025 02:57:02 -2457.086464 4.049369 BFGS: 3026 02:57:03 -2457.334781 4.000862 BFGS: 3027 02:57:04 -2457.579250 3.956437 BFGS: 3028 02:57:06 -2457.818176 3.915210 BFGS: 3029 02:57:07 -2458.051431 3.864906 BFGS: 3030 02:57:07 -2458.278822 3.814258 BFGS: 3031 02:57:09 -2458.500126 3.760188 BFGS: 3032 02:57:09 -2458.715438 3.708989 BFGS: 3033 02:57:11 -2458.923737 3.658465 BFGS: 3034 02:57:12 -2459.124383 3.603309 BFGS: 3035 02:57:14 -2459.317425 3.545690 BFGS: 3036 02:57:17 -2459.502515 3.486051 BFGS: 3037 02:57:18 -2459.679512 3.429974 BFGS: 3038 02:57:18 -2459.847909 3.365922 BFGS: 3039 02:57:18 -2460.007406 3.300576 BFGS: 3040 02:57:19 -2460.157584 3.233546 BFGS: 3041 02:57:20 -2460.298890 3.164196 BFGS: 3042 02:57:21 -2460.427537 3.093453 BFGS: 3043 02:57:21 -2460.544092 3.022945 BFGS: 3044 02:57:22 -2460.649357 2.958216 BFGS: 3045 02:57:24 -2460.743023 2.890311 BFGS: 3046 02:57:26 -2460.825229 2.818355 BFGS: 3047 02:57:27 -2460.896237 2.752449 BFGS: 3048 02:57:27 -2460.956093 2.743707 BFGS: 3049 02:57:28 -2461.005383 2.774364 BFGS: 3050 02:57:29 -2461.044778 2.796127 BFGS: 3051 02:57:29 -2461.075223 2.807964 BFGS: 3052 02:57:30 -2461.097304 2.807345 BFGS: 3053 02:57:35 -2461.112250 2.790227 BFGS: 3054 02:57:38 -2461.121352 2.750933 BFGS: 3055 02:57:39 -2461.126770 2.682672 BFGS: 3056 02:57:40 -2461.132044 2.586400 BFGS: 3057 02:57:42 -2461.139251 2.417669 BFGS: 3058 02:57:44 -2461.141871 2.390206 BFGS: 3059 02:57:45 -2461.142596 2.415515 BFGS: 3060 02:57:46 -2461.142688 2.418187 BFGS: 3061 02:57:47 -2461.142768 2.419986 BFGS: 3062 02:57:48 -2461.142802 2.420937 BFGS: 3063 02:57:50 -2461.142834 2.422084 BFGS: 3064 02:57:52 -2461.142844 2.422518 BFGS: 3065 02:57:54 -2461.142850 2.423040 BFGS: 3066 02:57:54 -2461.142851 2.423204 BFGS: 3067 02:57:55 -2461.142853 2.423991 BFGS: 3068 02:57:56 -2461.142855 2.424464 BFGS: 3069 02:57:56 -2461.142861 2.425740 BFGS: 3070 02:57:57 -2461.142872 2.427261 BFGS: 3071 02:58:00 -2461.142900 2.429845 BFGS: 3072 02:58:03 -2461.142965 2.433613 BFGS: 3073 02:58:06 -2461.143130 2.439275 BFGS: 3074 02:58:07 -2461.143528 2.447217 BFGS: 3075 02:58:08 -2461.144499 2.457688 BFGS: 3076 02:58:08 -2461.146841 2.469874 BFGS: 3077 02:58:09 -2461.152479 2.480628 BFGS: 3078 02:58:11 -2461.166025 2.481275 BFGS: 3079 02:58:13 -2461.198434 2.463817 BFGS: 3080 02:58:14 -2461.274544 2.481364 BFGS: 3081 02:58:18 -2461.399454 2.425552 BFGS: 3082 02:58:19 -2461.540266 2.310279 BFGS: 3083 02:58:21 -2461.688509 2.164249 BFGS: 3084 02:58:22 -2461.835580 2.002843 BFGS: 3085 02:58:23 -2461.987255 1.809497 BFGS: 3086 02:58:25 -2462.137388 1.591753 BFGS: 3087 02:58:27 -2462.275701 1.363281 BFGS: 3088 02:58:29 -2462.397846 1.126950 BFGS: 3089 02:58:30 -2462.500599 0.888539 BFGS: 3090 02:58:32 -2462.581444 0.666257 BFGS: 3091 02:58:33 -2462.636781 0.457078 BFGS: 3092 02:58:34 -2462.665962 0.247002 BFGS: 3093 02:58:36 -2462.674008 0.050541 BFGS: 3094 02:58:37 -2462.674130 0.030996 BFGS: 3095 02:58:38 -2462.674204 0.006814 BFGS: 3096 02:58:40 -2462.674206 0.003448 BFGS: 3097 02:58:41 -2462.674207 0.000269 BFGS: 3098 02:58:42 -2462.674207 0.000062 BFGS: 3099 02:58:43 -2462.674207 0.000028 BFGS: 3100 02:58:44 -2462.674207 0.000008 BFGS: 3101 02:58:45 -2462.674207 0.000002 BFGS: 3102 02:58:46 -2462.674207 0.000000 BFGS: 3103 02:58:46 -2462.674207 0.000000 BFGS: 3104 02:58:46 -2462.674207 0.000000 BFGS: 3105 02:58:47 -2462.674207 0.000000 Minimization converged after 3105 steps. Maximum force component: 7.187082233729484e-09 eV/Angstrom Maximum stress component: 5.781876481517188e-10 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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [2.91092172e-02 1.25503328e-28 0.00000000e+00] [9.70890783e-01 7.69016315e-29 7.95516641e-17] [2.20890783e-01 2.50000000e-01 2.50000000e-01] [2.79109217e-01 2.50000000e-01 2.50000000e-01] [2.91092172e-02 5.00000000e-01 5.00000000e-01] [9.70890783e-01 5.00000000e-01 5.00000000e-01] [2.20890783e-01 7.50000000e-01 7.50000000e-01] [2.79109217e-01 7.50000000e-01 7.50000000e-01] [5.29109217e-01 0.00000000e+00 5.00000000e-01] [4.70890783e-01 0.00000000e+00 5.00000000e-01] [7.20890783e-01 2.50000000e-01 7.50000000e-01] [7.79109217e-01 2.50000000e-01 7.50000000e-01] [5.29109217e-01 5.00000000e-01 0.00000000e+00] [4.70890783e-01 5.00000000e-01 7.95516641e-17] [7.20890783e-01 7.50000000e-01 2.50000000e-01] [7.79109217e-01 7.50000000e-01 2.50000000e-01] [6.23939173e-01 0.00000000e+00 7.95516641e-17] [3.76060827e-01 2.61982319e-29 0.00000000e+00] [6.26060827e-01 2.50000000e-01 2.50000000e-01] [8.73939173e-01 2.50000000e-01 2.50000000e-01] [6.23939173e-01 5.00000000e-01 5.00000000e-01] [3.76060827e-01 5.00000000e-01 5.00000000e-01] [6.26060827e-01 7.50000000e-01 7.50000000e-01] [8.73939173e-01 7.50000000e-01 7.50000000e-01] [1.23939173e-01 8.27123162e-28 5.00000000e-01] [8.76060827e-01 8.60533426e-28 5.00000000e-01] [1.26060827e-01 2.50000000e-01 7.50000000e-01] [3.73939173e-01 2.50000000e-01 7.50000000e-01] [1.23939173e-01 5.00000000e-01 7.95516641e-17] [8.76060827e-01 5.00000000e-01 1.86082860e-29] [1.26060827e-01 7.50000000e-01 2.50000000e-01] [3.73939173e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.99094783e-01 0.00000000e+00] [1.00000000e+00 2.00905217e-01 7.95516641e-17] [2.50000000e-01 4.50905217e-01 2.50000000e-01] [2.50000000e-01 4.90947830e-02 2.50000000e-01] [1.00000000e+00 2.99094783e-01 5.00000000e-01] [1.00000000e+00 7.00905217e-01 5.00000000e-01] [2.50000000e-01 9.50905217e-01 7.50000000e-01] [2.50000000e-01 5.49094783e-01 7.50000000e-01] [5.00000000e-01 7.99094783e-01 5.00000000e-01] [5.00000000e-01 2.00905217e-01 5.00000000e-01] [7.50000000e-01 4.50905217e-01 7.50000000e-01] [7.50000000e-01 4.90947830e-02 7.50000000e-01] [5.00000000e-01 2.99094783e-01 1.58758338e-28] [5.00000000e-01 7.00905217e-01 7.95516641e-17] [7.50000000e-01 9.50905217e-01 2.50000000e-01] [7.50000000e-01 5.49094783e-01 2.50000000e-01] [1.91277006e-01 3.88124285e-01 7.63324122e-01] [8.08722994e-01 6.11875715e-01 7.63324122e-01] [8.08722994e-01 3.88124285e-01 2.36675878e-01] [1.91277006e-01 6.11875715e-01 2.36675878e-01] [5.87229943e-02 8.61875715e-01 4.86675878e-01] [4.41277006e-01 6.38124285e-01 4.86675878e-01] [4.41277006e-01 8.61875715e-01 1.33241224e-02] [5.87229943e-02 6.38124285e-01 1.33241224e-02] [1.91277006e-01 8.88124285e-01 2.63324122e-01] [8.08722994e-01 1.11875715e-01 2.63324122e-01] [8.08722994e-01 8.88124285e-01 7.36675878e-01] [1.91277006e-01 1.11875715e-01 7.36675878e-01] [5.87229943e-02 3.61875715e-01 9.86675878e-01] [4.41277006e-01 1.38124285e-01 9.86675878e-01] [4.41277006e-01 3.61875715e-01 5.13324122e-01] [5.87229943e-02 1.38124285e-01 5.13324122e-01] [6.91277006e-01 3.88124285e-01 2.63324122e-01] [3.08722994e-01 6.11875715e-01 2.63324122e-01] [3.08722994e-01 3.88124285e-01 7.36675878e-01] [6.91277006e-01 6.11875715e-01 7.36675878e-01] [5.58722994e-01 8.61875715e-01 9.86675878e-01] [9.41277006e-01 6.38124285e-01 9.86675878e-01] [9.41277006e-01 8.61875715e-01 5.13324122e-01] [5.58722994e-01 6.38124285e-01 5.13324122e-01] [6.91277006e-01 8.88124285e-01 7.63324122e-01] [3.08722994e-01 1.11875715e-01 7.63324122e-01] [3.08722994e-01 8.88124285e-01 2.36675878e-01] [6.91277006e-01 1.11875715e-01 2.36675878e-01] [5.58722994e-01 3.61875715e-01 4.86675878e-01] [9.41277006e-01 1.38124285e-01 4.86675878e-01] [9.41277006e-01 3.61875715e-01 1.33241224e-02] [5.58722994e-01 1.38124285e-01 1.33241224e-02]] cellpar = Cell([21.188928594035726, 7.868677831502275, 2.192221656323062]) forces = [[-5.34883757e-28 7.44875078e-29 -4.42715638e-28] [-1.33720939e-28 -9.31093848e-30 3.87376183e-28] [-1.33720939e-28 9.06264678e-28 1.35581664e-27] [-5.34883757e-28 0.00000000e+00 -4.42715638e-28] [ 3.38481127e-28 0.00000000e+00 2.21357819e-28] [ 6.43532020e-28 -1.38267436e-27 6.97795937e-28] [-2.67441878e-28 0.00000000e+00 -1.38348637e-28] [-8.02325635e-28 2.73120862e-28 -2.21357819e-28] [-4.68023287e-28 0.00000000e+00 4.42715638e-28] [-5.01453522e-28 1.71321268e-27 0.00000000e+00] [ 8.58739156e-28 0.00000000e+00 4.42715638e-28] [ 5.26526198e-28 -9.43508432e-28 2.76697274e-28] [-2.17296526e-28 1.86218770e-28 2.49027546e-28] [-5.34883757e-28 1.24145846e-29 -4.15045910e-28] [-2.67441878e-28 0.00000000e+00 -2.21357819e-28] [-5.47420095e-28 -6.33143816e-28 -3.59706456e-28] [-7.18708223e-09 -1.73804185e-28 0.00000000e+00] [ 7.18708223e-09 1.24145846e-28 -3.45871592e-29] [ 7.18708223e-09 -1.64493246e-28 2.76697274e-29] [-7.18708223e-09 1.58285954e-28 -1.27540150e-29] [-7.18708223e-09 1.98633354e-28 2.76697274e-29] [ 7.18708223e-09 -1.98633354e-28 0.00000000e+00] [ 7.18708223e-09 1.73804185e-28 1.38348637e-29] [-7.18708223e-09 -1.24145846e-28 3.45871592e-29] [-7.18708223e-09 1.73804185e-28 -6.91743184e-30] [ 7.18708223e-09 2.48291693e-29 0.00000000e+00] [ 7.18708223e-09 1.86218770e-28 5.53394547e-29] [-7.18708223e-09 3.10364616e-29 3.45871592e-30] [-7.18708223e-09 -1.98633354e-28 0.00000000e+00] [ 7.18708223e-09 0.00000000e+00 0.00000000e+00] [ 7.18708223e-09 2.48291693e-29 -6.91743184e-30] [-7.18708223e-09 7.44875078e-29 0.00000000e+00] [ 7.49001167e-10 -2.23462523e-28 5.94899138e-28] [-7.49001167e-10 -7.44875078e-29 1.38348637e-29] [-7.49001167e-10 1.98633354e-28 -1.10678909e-28] [ 7.49001167e-10 -1.98633354e-28 -3.32036728e-28] [ 7.49001167e-10 0.00000000e+00 1.10678909e-28] [-7.49001167e-10 0.00000000e+00 1.10678909e-28] [-7.49001167e-10 2.17255231e-28 -5.94899138e-28] [ 7.49001167e-10 -7.20045909e-28 -1.98876165e-29] [ 7.49001167e-10 0.00000000e+00 -1.66018364e-28] [-7.49001167e-10 1.98633354e-28 -4.70385365e-28] [-7.49001167e-10 -1.98633354e-28 -3.32036728e-28] [ 7.49001167e-10 -1.98633354e-28 -3.32036728e-28] [ 7.49001167e-10 0.00000000e+00 3.32036728e-28] [-7.49001167e-10 0.00000000e+00 -3.32036728e-28] [-7.49001167e-10 -4.01146266e-28 1.66018364e-28] [ 7.49001167e-10 -2.11047939e-28 4.63467933e-28] [-2.67441878e-28 -5.49590582e-09 -1.03761478e-29] [ 6.68604696e-29 5.49590582e-09 -6.91743184e-29] [ 4.68023287e-28 5.49590582e-09 4.15045910e-29] [ 2.67441878e-28 -5.49590582e-09 -4.15045910e-29] [ 6.68604696e-29 -5.49590582e-09 -4.15045910e-29] [-2.67441878e-28 5.49590582e-09 3.97752331e-29] [ 2.67441878e-28 5.49590582e-09 1.38348637e-29] [ 2.00581409e-28 -5.49590582e-09 6.91743184e-29] [ 0.00000000e+00 -5.49590582e-09 2.76697274e-29] [ 1.67151174e-29 5.49590582e-09 -1.08949551e-28] [ 0.00000000e+00 5.49590582e-09 -5.53394547e-29] [ 0.00000000e+00 -5.49590582e-09 2.76697274e-29] [ 1.67151174e-29 -5.49590582e-09 5.70688127e-29] [ 0.00000000e+00 5.49590582e-09 -2.76697274e-29] [ 0.00000000e+00 5.49590582e-09 -2.76697274e-29] [ 0.00000000e+00 -5.49590582e-09 1.10678909e-28] [ 1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 2.22748994e-09] [-1.06780029e-09 3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 2.22748994e-09] [-1.06780029e-09 3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 2.22748994e-09] [-1.06780029e-09 3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 2.22748994e-09] [-1.06780029e-09 3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 -3.53436317e-09 2.22748994e-09] [ 1.06780029e-09 3.53436317e-09 -2.22748994e-09] [-1.06780029e-09 -3.53436317e-09 -2.22748994e-09]] stress = [5.78187648e-10 1.72623797e-10 2.85158468e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.652856320755543 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 03:00:53 -440.533688 37.978169 BFGS: 1 03:00:55 -506.489577 19.964242 BFGS: 2 03:01:01 -548.725049 18.769532 BFGS: 3 03:01:05 -575.800978 16.055869 BFGS: 4 03:01:06 -609.936237 12.873285 BFGS: 5 03:01:14 -635.641952 11.692381 BFGS: 6 03:01:17 -657.821279 10.078578 BFGS: 7 03:01:18 -672.070480 9.335208 BFGS: 8 03:01:21 -682.490011 8.903322 BFGS: 9 03:01:22 -691.400099 8.599735 BFGS: 10 03:01:23 -699.714441 8.359072 BFGS: 11 03:01:24 -707.799319 8.115826 BFGS: 12 03:01:25 -715.753105 7.873373 BFGS: 13 03:01:26 -723.612315 7.602503 BFGS: 14 03:01:28 -731.347534 7.313019 BFGS: 15 03:01:31 -738.917329 7.357490 BFGS: 16 03:01:34 -746.254585 7.745192 BFGS: 17 03:01:37 -753.272444 8.043730 BFGS: 18 03:01:38 -759.820427 8.232724 BFGS: 19 03:01:39 -765.704997 8.308711 BFGS: 20 03:01:41 -770.689642 8.262364 BFGS: 21 03:01:42 -774.560550 8.108309 BFGS: 22 03:01:43 -777.255808 7.878401 BFGS: 23 03:01:44 -778.951791 7.620865 BFGS: 24 03:01:44 -780.003278 7.381653 BFGS: 25 03:01:44 -780.744419 7.183034 BFGS: 26 03:01:45 -781.363135 7.023607 BFGS: 27 03:01:46 -781.934703 6.894157 BFGS: 28 03:01:47 -782.486300 6.786468 BFGS: 29 03:01:48 -783.028453 6.694689 BFGS: 30 03:01:50 -783.565885 6.614818 BFGS: 31 03:01:51 -784.101061 6.544092 BFGS: 32 03:01:51 -784.635412 6.480559 BFGS: 33 03:01:53 -785.169849 6.422804 BFGS: 34 03:01:54 -785.705355 6.369674 BFGS: 35 03:01:55 -786.241871 6.320456 BFGS: 36 03:01:56 -786.779610 6.274522 BFGS: 37 03:01:56 -787.318709 6.231369 BFGS: 38 03:01:57 -787.859250 6.190592 BFGS: 39 03:01:57 -788.401275 6.151857 BFGS: 40 03:01:59 -788.944796 6.114888 BFGS: 41 03:02:02 -789.489806 6.079452 BFGS: 42 03:02:05 -790.036285 6.045350 BFGS: 43 03:02:06 -790.584202 6.012415 BFGS: 44 03:02:07 -791.133517 5.980500 BFGS: 45 03:02:07 -791.684189 5.964598 BFGS: 46 03:02:08 -792.236170 5.957323 BFGS: 47 03:02:09 -792.789869 5.970871 BFGS: 48 03:02:09 -793.347098 5.964704 BFGS: 49 03:02:10 -793.906321 5.959066 BFGS: 50 03:02:12 -794.467315 5.953877 BFGS: 51 03:02:12 -795.029864 5.949067 BFGS: 52 03:02:14 -795.593756 5.944571 BFGS: 53 03:02:15 -796.158780 5.940331 BFGS: 54 03:02:16 -796.724720 5.936292 BFGS: 55 03:02:16 -797.291357 5.932403 BFGS: 56 03:02:17 -797.858462 5.928615 BFGS: 57 03:02:18 -798.425795 5.924884 BFGS: 58 03:02:21 -798.993099 5.921177 BFGS: 59 03:02:23 -799.560336 5.917413 BFGS: 60 03:02:25 -800.127474 5.913567 BFGS: 61 03:02:26 -800.694459 5.909624 BFGS: 62 03:02:27 -801.261309 5.905797 BFGS: 63 03:02:28 -801.827583 5.901633 BFGS: 64 03:02:29 -802.393663 5.897349 BFGS: 65 03:02:30 -802.959432 5.892949 BFGS: 66 03:02:31 -803.524777 5.888422 BFGS: 67 03:02:33 -804.089584 5.883753 BFGS: 68 03:02:36 -804.653739 5.878925 BFGS: 69 03:02:40 -805.217123 5.873918 BFGS: 70 03:02:42 -805.779607 5.868711 BFGS: 71 03:02:43 -806.341051 5.863282 BFGS: 72 03:02:46 -806.901299 5.857604 BFGS: 73 03:02:49 -807.460175 5.851652 BFGS: 74 03:02:52 -808.017481 5.845395 BFGS: 75 03:02:55 -808.572988 5.838799 BFGS: 76 03:02:56 -809.126437 5.831825 BFGS: 77 03:02:57 -809.677524 5.824431 BFGS: 78 03:02:58 -810.225899 5.816567 BFGS: 79 03:02:59 -810.771151 5.808175 BFGS: 80 03:02:59 -811.312800 5.799189 BFGS: 81 03:03:00 -811.850274 5.789532 BFGS: 82 03:03:00 -812.382898 5.788459 BFGS: 83 03:03:01 -812.910001 5.850480 BFGS: 84 03:03:01 -813.431595 5.914657 BFGS: 85 03:03:02 -813.944456 5.984225 BFGS: 86 03:03:04 -814.447769 6.058597 BFGS: 87 03:03:04 -814.939723 6.138231 BFGS: 88 03:03:04 -815.418231 6.223501 BFGS: 89 03:03:05 -815.881076 6.314408 BFGS: 90 03:03:08 -816.326536 6.410031 BFGS: 91 03:03:09 -816.752862 6.515013 BFGS: 92 03:03:11 -817.160298 6.611403 BFGS: 93 03:03:12 -817.564113 6.688595 BFGS: 94 03:03:12 -817.972165 6.741633 BFGS: 95 03:03:14 -818.388450 6.773119 BFGS: 96 03:03:15 -818.814170 6.788646 BFGS: 97 03:03:19 -819.248854 6.798081 BFGS: 98 03:03:20 -819.686947 6.800838 BFGS: 99 03:03:20 -820.132699 6.797183 BFGS: 100 03:03:21 -820.584458 6.790254 BFGS: 101 03:03:22 -821.041074 6.781648 BFGS: 102 03:03:23 -821.501731 6.772198 BFGS: 103 03:03:23 -821.965826 6.762351 BFGS: 104 03:03:24 -822.432890 6.752362 BFGS: 105 03:03:25 -822.902540 6.742379 BFGS: 106 03:03:26 -823.374658 6.732491 BFGS: 107 03:03:26 -823.846724 6.724949 BFGS: 108 03:03:26 -824.321031 6.716395 BFGS: 109 03:03:27 -824.797125 6.707499 BFGS: 110 03:03:27 -825.274693 6.698543 BFGS: 111 03:03:28 -825.753495 6.689661 BFGS: 112 03:03:29 -826.233332 6.680917 BFGS: 113 03:03:29 -826.714032 6.672344 BFGS: 114 03:03:32 -827.195443 6.663954 BFGS: 115 03:03:35 -827.677433 6.655747 BFGS: 116 03:03:35 -828.159882 6.647718 BFGS: 117 03:03:36 -828.642684 6.639857 BFGS: 118 03:03:38 -829.125746 6.632150 BFGS: 119 03:03:39 -829.608985 6.624583 BFGS: 120 03:03:42 -830.092446 6.617141 BFGS: 121 03:03:42 -830.574266 6.611646 BFGS: 122 03:03:43 -831.056523 6.605275 BFGS: 123 03:03:45 -831.538961 6.598527 BFGS: 124 03:03:46 -832.021446 6.591603 BFGS: 125 03:03:48 -832.503896 6.584590 BFGS: 126 03:03:48 -832.986361 6.570648 BFGS: 127 03:03:49 -833.465647 6.571199 BFGS: 128 03:03:50 -833.946075 6.568137 BFGS: 129 03:03:50 -834.426895 6.567960 BFGS: 130 03:03:50 -834.905097 6.566110 BFGS: 131 03:03:52 -835.381501 6.565090 BFGS: 132 03:03:52 -835.858352 6.561925 BFGS: 133 03:03:53 -836.334985 6.558001 BFGS: 134 03:03:54 -836.811194 6.553730 BFGS: 135 03:03:56 -837.286919 6.549239 BFGS: 136 03:03:58 -837.762148 6.544568 BFGS: 137 03:03:59 -838.236887 6.539725 BFGS: 138 03:04:01 -838.711150 6.534709 BFGS: 139 03:04:01 -839.184953 6.529511 BFGS: 140 03:04:03 -839.658313 6.524123 BFGS: 141 03:04:04 -840.131249 6.518534 BFGS: 142 03:04:05 -840.603782 6.512735 BFGS: 143 03:04:05 -841.075985 6.506713 BFGS: 144 03:04:06 -841.544668 6.504380 BFGS: 145 03:04:07 -842.014410 6.499004 BFGS: 146 03:04:09 -842.484459 6.492422 BFGS: 147 03:04:16 -842.954573 6.485210 BFGS: 148 03:04:17 -843.425032 6.477196 BFGS: 149 03:04:19 -843.897825 6.465315 BFGS: 150 03:04:20 -844.372970 6.450478 BFGS: 151 03:04:22 -844.850521 6.433256 BFGS: 152 03:04:24 -845.330559 6.414032 BFGS: 153 03:04:24 -845.813179 6.393069 BFGS: 154 03:04:25 -846.298489 6.370546 BFGS: 155 03:04:26 -846.786842 6.346591 BFGS: 156 03:04:27 -847.275791 6.323232 BFGS: 157 03:04:29 -847.767106 6.300451 BFGS: 158 03:04:29 -848.257767 6.278756 BFGS: 159 03:04:31 -848.752363 6.254241 BFGS: 160 03:04:32 -849.249305 6.230226 BFGS: 161 03:04:33 -849.749769 6.203778 BFGS: 162 03:04:34 -850.253720 6.175309 BFGS: 163 03:04:35 -850.761101 6.145182 BFGS: 164 03:04:37 -851.271819 6.113713 BFGS: 165 03:04:38 -851.785746 6.081184 BFGS: 166 03:04:40 -852.302720 6.047853 BFGS: 167 03:04:42 -852.822550 6.013947 BFGS: 168 03:04:43 -853.345031 5.979670 BFGS: 169 03:04:44 -853.869950 5.945195 BFGS: 170 03:04:45 -854.397096 5.910664 BFGS: 171 03:04:46 -854.926268 5.876189 BFGS: 172 03:04:47 -855.457276 5.841852 BFGS: 173 03:04:49 -855.990096 5.811542 BFGS: 174 03:04:51 -856.522401 5.778333 BFGS: 175 03:04:53 -857.056263 5.745428 BFGS: 176 03:04:54 -857.591490 5.712666 BFGS: 177 03:04:55 -858.127935 5.680033 BFGS: 178 03:04:55 -858.665475 5.647542 BFGS: 179 03:04:56 -859.204305 5.615202 BFGS: 180 03:04:57 -859.743093 5.585147 BFGS: 181 03:04:57 -860.282809 5.554563 BFGS: 182 03:04:58 -860.823339 5.523699 BFGS: 183 03:04:59 -861.364579 5.492677 BFGS: 184 03:05:04 -861.906437 5.461564 BFGS: 185 03:05:06 -862.448829 5.430399 BFGS: 186 03:05:08 -862.991678 5.399203 BFGS: 187 03:05:09 -863.535119 5.367987 BFGS: 188 03:05:11 -864.077221 5.338663 BFGS: 189 03:05:11 -864.619911 5.308930 BFGS: 190 03:05:11 -865.162992 5.278786 BFGS: 191 03:05:11 -865.706325 5.248319 BFGS: 192 03:05:12 -866.249801 5.217603 BFGS: 193 03:05:13 -866.793397 5.186692 BFGS: 194 03:05:13 -867.336888 5.156940 BFGS: 195 03:05:15 -867.880368 5.126063 BFGS: 196 03:05:16 -868.423772 5.094743 BFGS: 197 03:05:18 -868.967041 5.063198 BFGS: 198 03:05:18 -869.508902 5.032517 BFGS: 199 03:05:19 -870.050666 5.001171 BFGS: 200 03:05:20 -870.592297 4.969455 BFGS: 201 03:05:21 -871.132950 4.941735 BFGS: 202 03:05:22 -871.673230 4.924120 BFGS: 203 03:05:23 -872.213020 4.906069 BFGS: 204 03:05:23 -872.752298 4.887576 BFGS: 205 03:05:23 -873.289973 4.868480 BFGS: 206 03:05:23 -873.827058 4.848889 BFGS: 207 03:05:23 -874.363390 4.828841 BFGS: 208 03:05:24 -874.898856 4.808336 BFGS: 209 03:05:24 -875.433637 4.788122 BFGS: 210 03:05:24 -875.966782 4.766772 BFGS: 211 03:05:24 -876.498808 4.744913 BFGS: 212 03:05:24 -877.029637 4.722538 BFGS: 213 03:05:24 -877.559188 4.699642 BFGS: 214 03:05:24 -878.087377 4.676219 BFGS: 215 03:05:24 -878.614120 4.652265 BFGS: 216 03:05:24 -879.139330 4.627773 BFGS: 217 03:05:28 -879.662920 4.602737 BFGS: 218 03:05:30 -880.184802 4.577152 BFGS: 219 03:05:31 -880.704887 4.551011 BFGS: 220 03:05:32 -881.223082 4.524308 BFGS: 221 03:05:32 -881.739325 4.498249 BFGS: 222 03:05:33 -882.254780 4.470839 BFGS: 223 03:05:34 -882.767440 4.442389 BFGS: 224 03:05:36 -883.277812 4.413288 BFGS: 225 03:05:38 -883.785785 4.383589 BFGS: 226 03:05:40 -884.291262 4.353303 BFGS: 227 03:05:41 -884.794151 4.322426 BFGS: 228 03:05:42 -885.294356 4.290952 BFGS: 229 03:05:43 -885.791780 4.258874 BFGS: 230 03:05:44 -886.286325 4.226187 BFGS: 231 03:05:45 -886.777888 4.192883 BFGS: 232 03:05:46 -887.266368 4.158957 BFGS: 233 03:05:46 -887.751662 4.124403 BFGS: 234 03:05:47 -888.233664 4.089216 BFGS: 235 03:05:48 -888.712366 4.056987 BFGS: 236 03:05:48 -889.187262 4.020603 BFGS: 237 03:05:48 -889.658646 3.983530 BFGS: 238 03:05:49 -890.126381 3.945792 BFGS: 239 03:05:50 -890.590344 3.907393 BFGS: 240 03:05:51 -891.050420 3.868334 BFGS: 241 03:05:54 -891.506494 3.828611 BFGS: 242 03:05:55 -891.958454 3.788221 BFGS: 243 03:05:56 -892.406307 3.747914 BFGS: 244 03:05:58 -892.849797 3.706126 BFGS: 245 03:05:58 -893.288915 3.663671 BFGS: 246 03:05:59 -893.723524 3.620549 BFGS: 247 03:05:59 -894.153501 3.576754 BFGS: 248 03:05:59 -894.578729 3.532284 BFGS: 249 03:05:59 -894.999412 3.487262 BFGS: 250 03:06:00 -895.415541 3.441878 BFGS: 251 03:06:01 -895.826286 3.395945 BFGS: 252 03:06:02 -896.232651 3.348818 BFGS: 253 03:06:02 -896.633728 3.301012 BFGS: 254 03:06:03 -897.029417 3.252508 BFGS: 255 03:06:03 -897.419610 3.203304 BFGS: 256 03:06:04 -897.804203 3.153403 BFGS: 257 03:06:05 -898.183090 3.102807 BFGS: 258 03:06:05 -898.556168 3.051522 BFGS: 259 03:06:06 -898.923352 3.004127 BFGS: 260 03:06:07 -899.284843 2.954721 BFGS: 261 03:06:08 -899.639909 2.901560 BFGS: 262 03:06:09 -899.988860 2.847663 BFGS: 263 03:06:09 -900.331830 2.800336 BFGS: 264 03:06:09 -900.668476 2.746381 BFGS: 265 03:06:10 -900.998642 2.690573 BFGS: 266 03:06:11 -901.322316 2.634058 BFGS: 267 03:06:12 -901.639398 2.576859 BFGS: 268 03:06:13 -901.950369 2.524884 BFGS: 269 03:06:14 -902.255461 2.466834 BFGS: 270 03:06:15 -902.553747 2.407868 BFGS: 271 03:06:16 -902.845086 2.348114 BFGS: 272 03:06:17 -903.129359 2.287620 BFGS: 273 03:06:19 -903.406458 2.226412 BFGS: 274 03:06:19 -903.676277 2.164500 BFGS: 275 03:06:20 -903.938713 2.101890 BFGS: 276 03:06:20 -904.193663 2.038587 BFGS: 277 03:06:22 -904.441023 1.974588 BFGS: 278 03:06:23 -904.680688 1.909891 BFGS: 279 03:06:23 -904.912550 1.844493 BFGS: 280 03:06:24 -905.136498 1.778386 BFGS: 281 03:06:24 -905.352418 1.711561 BFGS: 282 03:06:25 -905.560191 1.644009 BFGS: 283 03:06:26 -905.759691 1.575716 BFGS: 284 03:06:26 -905.950790 1.506667 BFGS: 285 03:06:27 -906.133348 1.436844 BFGS: 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-1994.116945 23.053973 BFGS: 1924 03:32:06 -1996.417734 23.066994 BFGS: 1925 03:32:08 -1998.730569 23.043550 BFGS: 1926 03:32:09 -2000.861406 22.950079 BFGS: 1927 03:32:10 -2002.457811 22.721582 BFGS: 1928 03:32:10 -2004.859596 23.113785 BFGS: 1929 03:32:12 -2007.364447 23.230836 BFGS: 1930 03:32:14 -2009.811793 23.310024 BFGS: 1931 03:32:15 -2012.257643 23.379676 BFGS: 1932 03:32:21 -2014.696914 23.450692 BFGS: 1933 03:32:23 -2017.005252 23.443176 BFGS: 1934 03:32:24 -2019.297774 23.446437 BFGS: 1935 03:32:27 -2021.458859 23.527720 BFGS: 1936 03:32:27 -2023.634674 23.650647 BFGS: 1937 03:32:29 -2025.717638 24.085769 BFGS: 1938 03:32:31 -2027.901796 24.106236 BFGS: 1939 03:32:35 -2030.077578 24.146366 BFGS: 1940 03:32:39 -2032.264167 24.116133 BFGS: 1941 03:32:44 -2034.535346 24.560638 BFGS: 1942 03:32:45 -2036.787988 24.836346 BFGS: 1943 03:32:49 -2039.211697 25.374756 BFGS: 1944 03:32:51 -2041.406406 25.414569 BFGS: 1945 03:32:57 -2043.598801 25.442914 BFGS: 1946 03:32:59 -2045.793191 25.428298 BFGS: 1947 03:33:01 -2047.992422 25.257683 BFGS: 1948 03:33:02 -2050.428182 25.696034 BFGS: 1949 03:33:02 -2053.041088 25.984296 BFGS: 1950 03:33:03 -2055.583361 26.304982 BFGS: 1951 03:33:04 -2057.839323 26.435709 BFGS: 1952 03:33:05 -2060.081839 26.587615 BFGS: 1953 03:33:06 -2062.314125 26.727758 BFGS: 1954 03:33:08 -2064.552260 26.869025 BFGS: 1955 03:33:11 -2066.796578 27.010038 BFGS: 1956 03:33:12 -2069.048326 27.151201 BFGS: 1957 03:33:13 -2071.308475 27.305364 BFGS: 1958 03:33:14 -2073.575636 27.449817 BFGS: 1959 03:33:14 -2075.855660 27.611641 BFGS: 1960 03:33:15 -2078.135384 27.748557 BFGS: 1961 03:33:16 -2080.428903 27.906639 BFGS: 1962 03:33:16 -2082.728283 28.046219 BFGS: 1963 03:33:17 -2085.038471 28.192605 BFGS: 1964 03:33:17 -2087.357838 28.334375 BFGS: 1965 03:33:20 -2089.686393 28.476040 BFGS: 1966 03:33:21 -2092.023472 28.617871 BFGS: 1967 03:33:23 -2094.369557 28.771665 BFGS: 1968 03:33:25 -2096.720955 28.918620 BFGS: 1969 03:33:27 -2099.084582 29.060742 BFGS: 1970 03:33:28 -2101.456672 29.201804 BFGS: 1971 03:33:30 -2103.837442 29.361880 BFGS: 1972 03:33:32 -2106.222488 29.506469 BFGS: 1973 03:33:34 -2108.620095 29.646043 BFGS: 1974 03:33:39 -2111.024613 29.797569 BFGS: 1975 03:33:40 -2113.444048 29.940421 BFGS: 1976 03:33:42 -2115.866489 30.077719 BFGS: 1977 03:33:43 -2118.296306 30.216973 BFGS: 1978 03:33:45 -2120.733843 30.354613 BFGS: 1979 03:33:45 -2123.179286 30.492241 BFGS: 1980 03:33:46 -2125.632853 30.641554 BFGS: 1981 03:33:47 -2128.093278 30.777863 BFGS: 1982 03:33:48 -2130.561100 30.912413 BFGS: 1983 03:33:49 -2133.037281 31.046780 BFGS: 1984 03:33:50 -2135.521393 31.180354 BFGS: 1985 03:33:51 -2138.013352 31.313261 BFGS: 1986 03:33:53 -2140.513083 31.448313 BFGS: 1987 03:33:54 -2143.021238 31.580261 BFGS: 1988 03:33:54 -2145.536190 31.721990 BFGS: 1989 03:33:56 -2148.056324 31.857374 BFGS: 1990 03:33:57 -2150.582741 31.985097 BFGS: 1991 03:33:58 -2153.119502 32.117366 BFGS: 1992 03:33:59 -2155.663161 32.242252 BFGS: 1993 03:34:00 -2158.215315 32.367006 BFGS: 1994 03:34:01 -2160.774472 32.490186 BFGS: 1995 03:34:02 -2163.340751 32.612234 BFGS: 1996 03:34:03 -2165.914016 32.732834 BFGS: 1997 03:34:03 -2168.494197 32.852055 BFGS: 1998 03:34:03 -2171.081188 32.969755 BFGS: 1999 03:34:04 -2173.674896 33.085912 BFGS: 2000 03:34:04 -2176.275212 33.200432 BFGS: 2001 03:34:04 -2178.882136 33.327756 BFGS: 2002 03:34:05 -2181.492436 33.452818 BFGS: 2003 03:34:06 -2184.111581 33.562238 BFGS: 2004 03:34:07 -2186.734015 33.667125 BFGS: 2005 03:34:08 -2189.363535 33.783665 BFGS: 2006 03:34:09 -2191.996556 33.883186 BFGS: 2007 03:34:10 -2194.646590 33.985533 BFGS: 2008 03:34:11 -2197.296007 34.083001 BFGS: 2009 03:34:12 -2199.951224 34.188826 BFGS: 2010 03:34:13 -2202.603431 34.289345 BFGS: 2011 03:34:13 -2205.268238 34.380165 BFGS: 2012 03:34:13 -2207.937007 34.467744 BFGS: 2013 03:34:13 -2210.611696 34.569101 BFGS: 2014 03:34:13 -2213.293725 34.655106 BFGS: 2015 03:34:14 -2215.977622 34.734340 BFGS: 2016 03:34:14 -2218.666577 34.812480 BFGS: 2017 03:34:15 -2221.359021 34.886329 BFGS: 2018 03:34:16 -2224.055486 34.957831 BFGS: 2019 03:34:17 -2226.755283 35.025474 BFGS: 2020 03:34:19 -2229.458982 35.100818 BFGS: 2021 03:34:20 -2232.157730 35.161787 BFGS: 2022 03:34:22 -2234.865180 35.218495 BFGS: 2023 03:34:23 -2237.575810 35.272281 BFGS: 2024 03:34:24 -2240.288716 35.321348 BFGS: 2025 03:34:24 -2243.003899 35.366960 BFGS: 2026 03:34:25 -2245.720719 35.410807 BFGS: 2027 03:34:26 -2248.442624 35.448858 BFGS: 2028 03:34:27 -2251.161809 35.481072 BFGS: 2029 03:34:28 -2253.881845 35.521355 BFGS: 2030 03:34:29 -2256.593432 35.543962 BFGS: 2031 03:34:30 -2259.311620 35.575108 BFGS: 2032 03:34:31 -2262.027645 35.587509 BFGS: 2033 03:34:31 -2264.743119 35.604517 BFGS: 2034 03:34:33 -2267.466067 35.608361 BFGS: 2035 03:34:36 -2270.179317 35.602731 BFGS: 2036 03:34:40 -2272.892426 35.615475 BFGS: 2037 03:34:42 -2275.599212 35.615656 BFGS: 2038 03:34:42 -2278.296749 35.595527 BFGS: 2039 03:34:44 -2281.002466 35.568797 BFGS: 2040 03:34:46 -2283.710208 35.542806 BFGS: 2041 03:34:47 -2286.419782 35.505308 BFGS: 2042 03:34:48 -2289.128221 35.459640 BFGS: 2043 03:34:50 -2291.839234 35.425279 BFGS: 2044 03:34:51 -2294.538459 35.363738 BFGS: 2045 03:34:54 -2297.247845 35.325003 BFGS: 2046 03:34:55 -2299.936122 35.250186 BFGS: 2047 03:34:56 -2302.644343 35.187346 BFGS: 2048 03:34:57 -2305.342626 35.098082 BFGS: 2049 03:34:58 -2308.050157 35.005222 BFGS: 2050 03:34:59 -2310.756060 34.902336 BFGS: 2051 03:34:59 -2313.465072 34.818980 BFGS: 2052 03:35:00 -2316.150170 34.701737 BFGS: 2053 03:35:01 -2318.853501 34.579253 BFGS: 2054 03:35:01 -2321.555171 34.446791 BFGS: 2055 03:35:04 -2324.257930 34.307581 BFGS: 2056 03:35:05 -2326.958977 34.170073 BFGS: 2057 03:35:06 -2329.651069 34.024158 BFGS: 2058 03:35:06 -2332.338596 33.865119 BFGS: 2059 03:35:07 -2335.027074 33.714447 BFGS: 2060 03:35:08 -2337.708200 33.540706 BFGS: 2061 03:35:10 -2340.393860 33.355122 BFGS: 2062 03:35:11 -2343.074501 33.156271 BFGS: 2063 03:35:11 -2345.754960 32.950205 BFGS: 2064 03:35:12 -2348.432594 32.754247 BFGS: 2065 03:35:13 -2351.097414 32.531272 BFGS: 2066 03:35:14 -2353.763707 32.298270 BFGS: 2067 03:35:14 -2356.429438 32.059861 BFGS: 2068 03:35:15 -2359.088862 31.810325 BFGS: 2069 03:35:16 -2361.747880 31.556072 BFGS: 2070 03:35:17 -2364.399457 31.319474 BFGS: 2071 03:35:18 -2367.024729 31.049174 BFGS: 2072 03:35:18 -2369.662827 30.769632 BFGS: 2073 03:35:20 -2372.299494 30.483468 BFGS: 2074 03:35:21 -2374.920955 30.186626 BFGS: 2075 03:35:22 -2377.551434 29.889112 BFGS: 2076 03:35:23 -2380.168432 29.576012 BFGS: 2077 03:35:24 -2382.793810 29.281449 BFGS: 2078 03:35:25 -2385.384529 28.953857 BFGS: 2079 03:35:26 -2387.993172 28.630618 BFGS: 2080 03:35:26 -2390.583790 28.304855 BFGS: 2081 03:35:27 -2393.171234 27.974326 BFGS: 2082 03:35:28 -2395.757285 27.628331 BFGS: 2083 03:35:28 -2398.338212 27.279358 BFGS: 2084 03:35:29 -2400.902547 26.915235 BFGS: 2085 03:35:30 -2403.475564 26.570885 BFGS: 2086 03:35:31 -2406.019640 26.195640 BFGS: 2087 03:35:31 -2408.578769 25.827922 BFGS: 2088 03:35:33 -2411.116562 25.444485 BFGS: 2089 03:35:34 -2413.682650 25.068472 BFGS: 2090 03:35:35 -2416.213684 24.858632 BFGS: 2091 03:35:36 -2418.749241 24.718677 BFGS: 2092 03:35:37 -2421.265512 24.568499 BFGS: 2093 03:35:39 -2423.788059 24.424114 BFGS: 2094 03:35:41 -2426.289768 24.269129 BFGS: 2095 03:35:43 -2428.783049 24.124063 BFGS: 2096 03:35:44 -2431.268697 23.970357 BFGS: 2097 03:35:45 -2433.758263 23.818859 BFGS: 2098 03:35:46 -2436.226872 23.663370 BFGS: 2099 03:35:46 -2438.686256 23.515862 BFGS: 2100 03:35:47 -2441.143019 23.359406 BFGS: 2101 03:35:48 -2443.601224 23.203531 BFGS: 2102 03:35:48 -2446.049547 23.043977 BFGS: 2103 03:35:49 -2448.497776 22.884559 BFGS: 2104 03:35:49 -2450.929096 22.725035 BFGS: 2105 03:35:52 -2453.361923 22.566201 BFGS: 2106 03:35:54 -2455.785013 22.405019 BFGS: 2107 03:35:57 -2458.198897 22.246130 BFGS: 2108 03:35:58 -2460.612373 22.085009 BFGS: 2109 03:36:00 -2463.021548 21.924110 BFGS: 2110 03:36:01 -2465.424336 21.762944 BFGS: 2111 03:36:01 -2467.822850 21.602197 BFGS: 2112 03:36:02 -2470.215662 21.440947 BFGS: 2113 03:36:02 -2472.602051 21.284442 BFGS: 2114 03:36:03 -2474.978901 21.132882 BFGS: 2115 03:36:04 -2477.365705 20.975389 BFGS: 2116 03:36:05 -2479.737650 20.816253 BFGS: 2117 03:36:07 -2482.110404 20.658375 BFGS: 2118 03:36:08 -2484.474904 20.500294 BFGS: 2119 03:36:09 -2486.839339 20.343985 BFGS: 2120 03:36:09 -2489.195854 20.193925 BFGS: 2121 03:36:10 -2491.559705 20.049079 BFGS: 2122 03:36:11 -2493.917956 19.892106 BFGS: 2123 03:36:12 -2496.267130 19.742616 BFGS: 2124 03:36:13 -2498.602007 19.592195 BFGS: 2125 03:36:17 -2500.944550 19.442952 BFGS: 2126 03:36:18 -2503.280081 19.292531 BFGS: 2127 03:36:20 -2505.620870 19.144429 BFGS: 2128 03:36:21 -2507.952439 18.995280 BFGS: 2129 03:36:23 -2510.290995 18.848687 BFGS: 2130 03:36:26 -2512.618934 18.700802 BFGS: 2131 03:36:26 -2514.956064 18.555677 BFGS: 2132 03:36:27 -2517.281098 18.408877 BFGS: 2133 03:36:29 -2519.617949 18.268941 BFGS: 2134 03:36:30 -2521.942394 18.121200 BFGS: 2135 03:36:30 -2524.273142 17.987209 BFGS: 2136 03:36:32 -2526.602832 17.838482 BFGS: 2137 03:36:33 -2528.912788 17.701880 BFGS: 2138 03:36:34 -2531.226655 17.561828 BFGS: 2139 03:36:34 -2533.557653 17.421453 BFGS: 2140 03:36:35 -2535.882539 17.278838 BFGS: 2141 03:36:36 -2538.221044 17.143433 BFGS: 2142 03:36:37 -2540.556840 16.998465 BFGS: 2143 03:36:39 -2542.898072 16.855716 BFGS: 2144 03:36:40 -2545.236096 16.710669 BFGS: 2145 03:36:41 -2547.587212 16.565564 BFGS: 2146 03:36:42 -2549.921556 16.420640 BFGS: 2147 03:36:43 -2552.278731 16.274480 BFGS: 2148 03:36:44 -2554.626393 16.125595 BFGS: 2149 03:36:44 -2556.992693 15.976723 BFGS: 2150 03:36:45 -2559.347474 15.824796 BFGS: 2151 03:36:47 -2561.722956 15.672803 BFGS: 2152 03:36:48 -2564.084976 15.517481 BFGS: 2153 03:36:49 -2566.469561 15.361907 BFGS: 2154 03:36:50 -2568.839013 15.202826 BFGS: 2155 03:36:51 -2571.232239 15.043220 BFGS: 2156 03:36:53 -2573.609526 14.880009 BFGS: 2157 03:36:54 -2576.000796 14.718047 BFGS: 2158 03:36:54 -2578.383113 14.551450 BFGS: 2159 03:36:56 -2580.787205 14.383392 BFGS: 2160 03:36:56 -2583.177713 14.211624 BFGS: 2161 03:36:58 -2585.573205 14.041810 BFGS: 2162 03:36:59 -2587.964950 13.869516 BFGS: 2163 03:37:00 -2590.379063 13.730798 BFGS: 2164 03:37:00 -2592.776328 13.770703 BFGS: 2165 03:37:05 -2595.186112 13.819567 BFGS: 2166 03:37:06 -2597.573658 13.849098 BFGS: 2167 03:37:07 -2599.972313 13.884048 BFGS: 2168 03:37:08 -2602.367869 13.902029 BFGS: 2169 03:37:09 -2604.774587 13.921916 BFGS: 2170 03:37:12 -2607.167342 13.927385 BFGS: 2171 03:37:18 -2609.569662 13.933647 BFGS: 2172 03:37:25 -2611.961674 13.925478 BFGS: 2173 03:37:28 -2614.354686 13.917510 BFGS: 2174 03:37:31 -2616.731429 13.896152 BFGS: 2175 03:37:32 -2619.089743 13.875877 BFGS: 2176 03:37:33 -2621.415758 13.843146 BFGS: 2177 03:37:34 -2623.710762 13.808466 BFGS: 2178 03:37:34 -2625.977252 13.768186 BFGS: 2179 03:37:37 -2628.240040 13.713502 BFGS: 2180 03:37:38 -2630.440415 13.661980 BFGS: 2181 03:37:40 -2632.630927 13.594243 BFGS: 2182 03:37:41 -2634.769040 13.531159 BFGS: 2183 03:37:42 -2636.893777 13.451634 BFGS: 2184 03:37:43 -2638.968506 13.379203 BFGS: 2185 03:37:44 -2641.043069 13.287591 BFGS: 2186 03:37:44 -2643.056935 13.202312 BFGS: 2187 03:37:45 -2645.073625 13.100465 BFGS: 2188 03:37:46 -2647.028651 13.005463 BFGS: 2189 03:37:48 -2648.982049 12.893259 BFGS: 2190 03:37:49 -2650.890749 12.788204 BFGS: 2191 03:37:51 -2652.785596 12.667667 BFGS: 2192 03:37:52 -2654.650224 12.552593 BFGS: 2193 03:37:53 -2656.500380 12.425111 BFGS: 2194 03:37:54 -2658.297733 12.300250 BFGS: 2195 03:37:54 -2660.088829 12.163124 BFGS: 2196 03:37:55 -2661.839757 12.030369 BFGS: 2197 03:37:55 -2663.586594 11.885253 BFGS: 2198 03:37:56 -2665.275517 11.744989 BFGS: 2199 03:37:57 -2666.961046 11.592334 BFGS: 2200 03:37:58 -2668.604941 11.444402 BFGS: 2201 03:37:59 -2670.230031 11.285450 BFGS: 2202 03:38:01 -2671.811097 11.129059 BFGS: 2203 03:38:01 -2673.381241 10.962809 BFGS: 2204 03:38:02 -2674.902378 10.799502 BFGS: 2205 03:38:03 -2676.416396 10.625719 BFGS: 2206 03:38:04 -2677.877097 10.455901 BFGS: 2207 03:38:08 -2679.334413 10.274631 BFGS: 2208 03:38:09 -2680.733538 10.098625 BFGS: 2209 03:38:10 -2682.145918 9.909465 BFGS: 2210 03:38:12 -2683.475103 9.731022 BFGS: 2211 03:38:13 -2684.823852 9.533081 BFGS: 2212 03:38:14 -2686.089882 9.347116 BFGS: 2213 03:38:15 -2687.375697 9.203167 BFGS: 2214 03:38:16 -2688.575509 9.165762 BFGS: 2215 03:38:16 -2689.794407 9.202777 BFGS: 2216 03:38:17 -2690.927499 9.152539 BFGS: 2217 03:38:20 -2692.074855 9.175518 BFGS: 2218 03:38:21 -2693.140372 9.114489 BFGS: 2219 03:38:21 -2694.212230 9.120001 BFGS: 2220 03:38:25 -2695.208963 9.032483 BFGS: 2221 03:38:26 -2696.205177 9.022858 BFGS: 2222 03:38:28 -2697.128791 8.939493 BFGS: 2223 03:38:28 -2698.043379 8.907201 BFGS: 2224 03:38:30 -2698.892407 8.811412 BFGS: 2225 03:38:31 -2699.724548 8.748599 BFGS: 2226 03:38:33 -2700.498962 8.642195 BFGS: 2227 03:38:33 -2701.246501 8.558999 BFGS: 2228 03:38:34 -2701.940183 8.415191 BFGS: 2229 03:38:34 -2702.608085 8.315328 BFGS: 2230 03:38:35 -2703.219419 8.144122 BFGS: 2231 03:38:37 -2703.804560 8.021010 BFGS: 2232 03:38:40 -2704.332162 7.825387 BFGS: 2233 03:38:41 -2704.832442 7.670337 BFGS: 2234 03:38:44 -2705.276677 7.444948 BFGS: 2235 03:38:46 -2705.690258 7.244964 BFGS: 2236 03:38:47 -2706.051600 6.979100 BFGS: 2237 03:38:50 -2706.379324 6.722342 BFGS: 2238 03:38:51 -2706.657878 6.389389 BFGS: 2239 03:38:52 -2706.902701 6.061092 BFGS: 2240 03:38:52 -2707.097979 5.616615 BFGS: 2241 03:38:53 -2707.258625 5.161758 BFGS: 2242 03:38:53 -2707.374070 4.474537 BFGS: 2243 03:38:55 -2707.451731 3.856744 BFGS: 2244 03:38:57 -2707.522683 2.983977 BFGS: 2245 03:38:58 -2707.686063 2.158027 BFGS: 2246 03:38:59 -2707.809452 2.042084 BFGS: 2247 03:39:02 -2707.902699 1.912492 BFGS: 2248 03:39:03 -2707.987357 1.799586 BFGS: 2249 03:39:04 -2708.063383 1.819330 BFGS: 2250 03:39:05 -2708.132712 1.804860 BFGS: 2251 03:39:06 -2708.195797 1.770680 BFGS: 2252 03:39:07 -2708.253081 1.713576 BFGS: 2253 03:39:07 -2708.304809 1.631226 BFGS: 2254 03:39:08 -2708.351061 1.523347 BFGS: 2255 03:39:09 -2708.391782 1.393706 BFGS: 2256 03:39:09 -2708.426677 1.215470 BFGS: 2257 03:39:10 -2708.455325 0.982167 BFGS: 2258 03:39:10 -2708.476101 0.667807 BFGS: 2259 03:39:11 -2708.487950 0.494188 BFGS: 2260 03:39:12 -2708.506816 0.359870 BFGS: 2261 03:39:13 -2708.515628 0.408083 BFGS: 2262 03:39:14 -2708.523116 0.339266 BFGS: 2263 03:39:15 -2708.529268 0.199389 BFGS: 2264 03:39:17 -2708.533395 0.065357 BFGS: 2265 03:39:20 -2708.534471 0.033318 BFGS: 2266 03:39:20 -2708.534600 0.012393 BFGS: 2267 03:39:21 -2708.534612 0.007543 BFGS: 2268 03:39:23 -2708.534618 0.003654 BFGS: 2269 03:39:24 -2708.534620 0.002353 BFGS: 2270 03:39:25 -2708.534620 0.000613 BFGS: 2271 03:39:26 -2708.534620 0.000415 BFGS: 2272 03:39:27 -2708.534620 0.000171 BFGS: 2273 03:39:28 -2708.534620 0.000038 BFGS: 2274 03:39:29 -2708.534620 0.000010 BFGS: 2275 03:39:30 -2708.534620 0.000004 BFGS: 2276 03:39:31 -2708.534620 0.000000 BFGS: 2277 03:39:32 -2708.534620 0.000000 BFGS: 2278 03:39:33 -2708.534620 0.000000 BFGS: 2279 03:39:34 -2708.534620 0.000000 BFGS: 2280 03:39:34 -2708.534620 0.000000 Minimization converged after 2280 steps. Maximum force component: 6.188968370302312e-09 eV/Angstrom Maximum stress component: 6.523443754601542e-10 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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [7.52561666e-01 0.00000000e+00 0.00000000e+00] [2.47438334e-01 1.17381478e-29 1.54390204e-31] [4.97438334e-01 2.50000000e-01 2.50000000e-01] [2.56166611e-03 2.50000000e-01 2.50000000e-01] [7.52561666e-01 5.00000000e-01 5.00000000e-01] [2.47438334e-01 5.00000000e-01 5.00000000e-01] [4.97438334e-01 7.50000000e-01 7.50000000e-01] [2.56166611e-03 7.50000000e-01 7.50000000e-01] [2.52561666e-01 0.00000000e+00 5.00000000e-01] [7.47438334e-01 0.00000000e+00 5.00000000e-01] [9.97438334e-01 2.50000000e-01 7.50000000e-01] [5.02561666e-01 2.50000000e-01 7.50000000e-01] [2.52561666e-01 5.00000000e-01 0.00000000e+00] [7.47438334e-01 5.00000000e-01 0.00000000e+00] [9.97438334e-01 7.50000000e-01 2.50000000e-01] [5.02561666e-01 7.50000000e-01 2.50000000e-01] [4.16625562e-01 0.00000000e+00 0.00000000e+00] [5.83374438e-01 0.00000000e+00 0.00000000e+00] [8.33374438e-01 2.50000000e-01 2.50000000e-01] [6.66625562e-01 2.50000000e-01 2.50000000e-01] [4.16625562e-01 5.00000000e-01 5.00000000e-01] [5.83374438e-01 5.00000000e-01 5.00000000e-01] [8.33374438e-01 7.50000000e-01 7.50000000e-01] [6.66625562e-01 7.50000000e-01 7.50000000e-01] [9.16625562e-01 8.37025696e-30 5.00000000e-01] [8.33744375e-02 0.00000000e+00 5.00000000e-01] [3.33374438e-01 2.50000000e-01 7.50000000e-01] [1.66625562e-01 2.50000000e-01 7.50000000e-01] [9.16625562e-01 5.00000000e-01 8.84504621e-31] [8.33744375e-02 5.00000000e-01 0.00000000e+00] [3.33374438e-01 7.50000000e-01 2.50000000e-01] [1.66625562e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.97958713e-01 2.74273559e-31] [1.00000000e+00 2.02041287e-01 0.00000000e+00] [2.50000000e-01 4.52041287e-01 2.50000000e-01] [2.50000000e-01 4.79587134e-02 2.50000000e-01] [1.00000000e+00 2.97958713e-01 5.00000000e-01] [1.00000000e+00 7.02041287e-01 5.00000000e-01] [2.50000000e-01 9.52041287e-01 7.50000000e-01] [2.50000000e-01 5.47958713e-01 7.50000000e-01] [5.00000000e-01 7.97958713e-01 5.00000000e-01] [5.00000000e-01 2.02041287e-01 5.00000000e-01] [7.50000000e-01 4.52041287e-01 7.50000000e-01] [7.50000000e-01 4.79587134e-02 7.50000000e-01] [5.00000000e-01 2.97958713e-01 0.00000000e+00] [5.00000000e-01 7.02041287e-01 0.00000000e+00] [7.50000000e-01 9.52041287e-01 2.50000000e-01] [7.50000000e-01 5.47958713e-01 2.50000000e-01] [3.44642534e-01 3.28154681e-01 4.46496873e-01] [6.55357466e-01 6.71845319e-01 4.46496873e-01] [6.55357466e-01 3.28154681e-01 5.53503127e-01] [3.44642534e-01 6.71845319e-01 5.53503127e-01] [9.05357466e-01 9.21845319e-01 8.03503127e-01] [5.94642534e-01 5.78154681e-01 8.03503127e-01] [5.94642534e-01 9.21845319e-01 6.96496873e-01] [9.05357466e-01 5.78154681e-01 6.96496873e-01] [3.44642534e-01 8.28154681e-01 9.46496873e-01] [6.55357466e-01 1.71845319e-01 9.46496873e-01] [6.55357466e-01 8.28154681e-01 5.35031272e-02] [3.44642534e-01 1.71845319e-01 5.35031272e-02] [9.05357466e-01 4.21845319e-01 3.03503127e-01] [5.94642534e-01 7.81546806e-02 3.03503127e-01] [5.94642534e-01 4.21845319e-01 1.96496873e-01] [9.05357466e-01 7.81546806e-02 1.96496873e-01] [8.44642534e-01 3.28154681e-01 9.46496873e-01] [1.55357466e-01 6.71845319e-01 9.46496873e-01] [1.55357466e-01 3.28154681e-01 5.35031272e-02] [8.44642534e-01 6.71845319e-01 5.35031272e-02] [4.05357466e-01 9.21845319e-01 3.03503127e-01] [9.46425339e-02 5.78154681e-01 3.03503127e-01] [9.46425339e-02 9.21845319e-01 1.96496873e-01] [4.05357466e-01 5.78154681e-01 1.96496873e-01] [8.44642534e-01 8.28154681e-01 4.46496873e-01] [1.55357466e-01 1.71845319e-01 4.46496873e-01] [1.55357466e-01 8.28154681e-01 5.53503127e-01] [8.44642534e-01 1.71845319e-01 5.53503127e-01] [4.05357466e-01 4.21845319e-01 8.03503127e-01] [9.46425339e-02 7.81546806e-02 8.03503127e-01] [9.46425339e-02 4.21845319e-01 6.96496873e-01] [4.05357466e-01 7.81546806e-02 6.96496873e-01]] cellpar = Cell([7.48856907771716, 9.228871894092286, 5.0282026292921245]) forces = [[ 1.89038060e-28 -4.36817774e-29 -1.26929679e-28] [ 9.45190301e-29 0.00000000e+00 -6.34648396e-29] [ 2.83557090e-28 5.82423699e-29 -1.90394519e-28] [ 1.89038060e-28 -1.45605925e-29 1.26929679e-28] [-9.45190301e-29 1.45605925e-29 2.22126939e-28] [ 7.08892726e-29 1.16484740e-28 -1.58662099e-29] [ 2.83557090e-28 2.91211849e-29 1.90394519e-28] [ 9.45190301e-29 -2.91211849e-29 -1.90394519e-28] [ 9.45190301e-29 1.45605925e-29 -3.17324198e-29] [-9.45190301e-29 0.00000000e+00 -3.17324198e-29] [ 4.57826552e-29 5.46022218e-30 -6.34648396e-29] [-2.68788492e-28 -1.45605925e-29 0.00000000e+00] [ 2.36297575e-29 4.00416293e-29 3.17324198e-29] [ 2.59927333e-28 4.36817774e-29 1.42300070e-28] [-1.18148788e-28 4.55018515e-29 1.90394519e-28] [-4.72595151e-29 -1.01924147e-28 -1.26929679e-28] [ 6.18896837e-09 1.45605925e-29 -1.58662099e-29] [-6.18896837e-09 5.82423699e-29 0.00000000e+00] [-6.18896837e-09 -7.28029624e-30 -2.37993149e-29] [ 6.18896837e-09 -3.64014812e-30 7.93310496e-30] [ 6.18896837e-09 7.28029624e-30 2.37993149e-29] [-6.18896837e-09 5.82423699e-29 -7.93310496e-30] [-6.18896837e-09 1.45605925e-29 1.58662099e-29] [ 6.18896837e-09 -5.82423699e-29 0.00000000e+00] [ 6.18896837e-09 5.82423699e-29 7.93310496e-30] [-6.18896837e-09 -1.45605925e-29 3.17324198e-29] [-6.18896837e-09 5.09620737e-29 0.00000000e+00] [ 6.18896837e-09 -3.64014812e-30 3.17324198e-29] [ 6.18896837e-09 -5.82423699e-29 0.00000000e+00] [-6.18896837e-09 0.00000000e+00 -3.17324198e-29] [-6.18896837e-09 0.00000000e+00 -7.93310496e-30] [ 6.18896837e-09 1.45605925e-29 -3.17324198e-29] [ 3.33337375e-11 0.00000000e+00 9.51972595e-29] [-3.33337375e-11 -8.73635548e-29 -3.17324198e-29] [-3.33337375e-11 -6.18825180e-29 9.91638119e-30] [ 3.33337375e-11 -8.73635548e-29 7.93310496e-30] [ 3.33337375e-11 1.16484740e-28 0.00000000e+00] [-3.33337375e-11 -1.45605925e-28 9.51972595e-29] [-3.33337375e-11 5.82423699e-29 -9.51972595e-29] [ 3.33337375e-11 -2.91211849e-29 3.96655248e-29] [ 3.33337375e-11 -1.16484740e-28 3.17324198e-29] [-3.33337375e-11 0.00000000e+00 3.17324198e-29] [-3.33337375e-11 -1.60166517e-28 6.34648396e-29] [ 3.33337375e-11 8.19033327e-29 -4.75986297e-29] [ 3.33337375e-11 8.73635548e-29 -9.51972595e-29] [-3.33337375e-11 -8.73635548e-29 3.17324198e-29] [-3.33337375e-11 1.16484740e-28 1.42795889e-28] [ 3.33337375e-11 0.00000000e+00 1.58662099e-29] [ 1.89038060e-28 -1.33160197e-09 0.00000000e+00] [-1.89038060e-28 1.33160197e-09 -1.15277931e-28] [ 9.45190301e-29 1.33160197e-09 -1.58662099e-29] [-4.72595151e-29 -1.33160197e-09 3.17324198e-29] [ 9.45190301e-29 -1.33160197e-09 0.00000000e+00] [-9.45190301e-29 1.33160197e-09 -6.34648396e-29] [ 4.72595151e-29 1.33160197e-09 -3.96655248e-30] [ 0.00000000e+00 -1.33160197e-09 0.00000000e+00] [-1.66146733e-28 -1.33160197e-09 0.00000000e+00] [ 2.36297575e-29 1.33160197e-09 3.17324198e-29] [-1.18148788e-28 1.33160197e-09 1.58662099e-29] [-8.27041513e-29 -1.33160197e-09 6.34648396e-29] [-7.08892726e-29 -1.33160197e-09 -1.58662099e-29] [ 1.29963666e-28 1.33160197e-09 6.34648396e-29] [-1.65408303e-28 1.33160197e-09 0.00000000e+00] [-2.12667818e-28 -1.33160197e-09 3.17324198e-29] [ 6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 1.96709075e-09] [-6.41639249e-10 2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 1.96709075e-09] [-6.41639249e-10 2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 1.96709075e-09] [-6.41639249e-10 2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 1.96709075e-09] [-6.41639249e-10 2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 -2.58313759e-10 1.96709075e-09] [ 6.41639249e-10 2.58313759e-10 -1.96709075e-09] [-6.41639249e-10 -2.58313759e-10 -1.96709075e-09]] stress = [-6.52344375e-10 -3.41705613e-10 -1.10910247e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.213902292062958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1