element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:09:42 -271.920258 3.693247 BFGS: 1 18:09:43 -279.331583 2.645723 BFGS: 2 18:09:44 -364.956249 1.631877 BFGS: 3 18:09:45 -366.375668 1.415057 BFGS: 4 18:09:45 -277.047642 3.013694 BFGS: 5 18:09:46 -281.636216 2.672341 BFGS: 6 18:09:47 -364.068735 1.609810 BFGS: 7 18:09:48 -365.509485 1.483386 BFGS: 8 18:09:50 -279.317081 2.876347 BFGS: 9 18:09:52 -366.714073 1.275010 BFGS: 10 18:09:53 -282.409625 2.760513 BFGS: 11 18:09:56 -366.932792 1.217700 BFGS: 12 18:09:57 -283.066836 2.778666 BFGS: 13 18:09:59 -366.991398 1.194371 BFGS: 14 18:10:00 -283.219303 2.796575 BFGS: 15 18:10:02 -283.262016 2.809959 BFGS: 16 18:10:04 -366.998346 1.120793 BFGS: 17 18:10:05 -367.015128 1.121585 BFGS: 18 18:10:06 -282.833705 2.814855 BFGS: 19 18:10:08 -283.304990 2.875275 BFGS: 20 18:10:10 -366.258855 1.090968 BFGS: 21 18:10:13 -366.745612 1.100540 BFGS: 22 18:10:14 -283.410621 2.895228 BFGS: 23 18:10:15 -366.938196 1.093369 BFGS: 24 18:10:16 -367.027602 1.085975 BFGS: 25 18:10:17 -283.414043 2.920663 BFGS: 26 18:10:18 -367.111540 1.068968 BFGS: 27 18:10:19 -367.154676 1.058072 BFGS: 28 18:10:19 -283.443787 2.953339 BFGS: 29 18:10:19 -367.207282 1.036409 BFGS: 30 18:10:20 -367.231937 1.023778 BFGS: 31 18:10:20 -283.484410 2.990707 BFGS: 32 18:10:21 -367.273434 0.993941 BFGS: 33 18:10:21 -367.292735 0.972368 BFGS: 34 18:10:21 -367.308764 0.951940 BFGS: 35 18:10:22 -367.322097 0.932712 BFGS: 36 18:10:22 -367.333402 0.914796 BFGS: 37 18:10:22 -367.343538 0.898422 BFGS: 38 18:10:22 -367.353752 0.884075 BFGS: 39 18:10:23 -367.366111 0.872991 BFGS: 40 18:10:23 -283.384566 3.117902 BFGS: 41 18:10:24 -367.379776 0.885739 BFGS: 42 18:10:25 -367.385781 0.898023 BFGS: 43 18:10:25 -283.418381 3.065563 BFGS: 44 18:10:26 -367.391833 0.918410 BFGS: 45 18:10:26 -367.393103 0.918575 BFGS: 46 18:10:27 -367.404924 0.903391 BFGS: 47 18:10:27 -367.407808 0.892209 BFGS: 48 18:10:28 -283.331968 3.111548 BFGS: 49 18:10:28 -367.410753 0.887652 BFGS: 50 18:10:29 -283.364700 3.094603 BFGS: 51 18:10:29 -283.368774 3.088811 BFGS: 52 18:10:30 -283.395110 3.050269 BFGS: 53 18:10:30 -283.422387 3.026148 BFGS: 54 18:10:31 -283.473696 3.008045 BFGS: 55 18:10:31 -283.549427 3.004804 BFGS: 56 18:10:31 -366.728867 1.042660 BFGS: 57 18:10:31 -367.050278 1.002870 BFGS: 58 18:10:32 -367.198161 0.972164 BFGS: 59 18:10:32 -367.293811 0.945990 BFGS: 60 18:10:32 -367.359718 0.922385 BFGS: 61 18:10:33 -367.399871 0.901233 BFGS: 62 18:10:34 -283.325022 3.096801 BFGS: 63 18:10:35 -367.405818 0.902183 BFGS: 64 18:10:35 -283.381570 3.083304 BFGS: 65 18:10:36 -367.406521 0.902298 BFGS: 66 18:10:36 -367.407064 0.902396 BFGS: 67 18:10:36 -282.656951 2.994386 BFGS: 68 18:10:37 -283.247309 3.063574 BFGS: 69 18:10:38 -366.719027 0.870772 BFGS: 70 18:10:38 -367.119521 0.898978 BFGS: 71 18:10:38 -282.840242 2.994270 BFGS: 72 18:10:39 -367.293369 0.914951 BFGS: 73 18:10:39 -367.360572 0.918676 BFGS: 74 18:10:39 -282.538051 2.994254 BFGS: 75 18:10:39 -367.412152 0.916309 BFGS: 76 18:10:40 -283.211045 3.055381 BFGS: 77 18:10:40 -283.322640 3.067808 BFGS: 78 18:10:41 -366.808201 0.902633 BFGS: 79 18:10:41 -367.109383 0.919911 BFGS: 80 18:10:42 -282.845277 3.003462 BFGS: 81 18:10:42 -367.272806 0.924874 BFGS: 82 18:10:43 -367.341058 0.923021 BFGS: 83 18:10:43 -282.750139 3.025555 BFGS: 84 18:10:43 -367.385595 0.916917 BFGS: 85 18:10:44 -367.414975 0.912762 BFGS: 86 18:10:44 -281.737821 2.992084 BFGS: 87 18:10:44 -283.029275 3.048998 BFGS: 88 18:10:45 -366.753531 0.951563 BFGS: 89 18:10:45 -367.046258 0.943808 BFGS: 90 18:10:46 -282.412660 3.007860 BFGS: 91 18:10:46 -367.238014 0.932591 BFGS: 92 18:10:47 -367.336927 0.922485 BFGS: 93 18:10:47 -281.199966 2.978124 BFGS: 94 18:10:48 -283.133191 3.056104 BFGS: 95 18:10:48 -366.666571 0.963925 BFGS: 96 18:10:48 -366.972997 0.952999 BFGS: 97 18:10:49 -282.472059 3.015051 BFGS: 98 18:10:49 -367.183344 0.939220 BFGS: 99 18:10:49 -367.295180 0.927604 BFGS: 100 18:10:50 -281.086823 2.978743 BFGS: 101 18:10:50 -283.209984 3.061683 BFGS: 102 18:10:51 -366.588966 0.973936 BFGS: 103 18:10:52 -366.909093 0.960981 BFGS: 104 18:10:52 -282.504115 3.019237 BFGS: 105 18:10:52 -367.135751 0.945361 BFGS: 106 18:10:52 -367.258985 0.932522 BFGS: 107 18:10:53 -281.065037 2.979718 BFGS: 108 18:10:54 -367.409779 0.911857 BFGS: 109 18:10:54 -282.890384 3.044737 BFGS: 110 18:10:54 -283.216330 3.064522 BFGS: 111 18:10:55 -366.594626 0.970214 BFGS: 112 18:10:55 -366.904879 0.960536 BFGS: 113 18:10:55 -282.565105 3.015119 BFGS: 114 18:10:55 -367.124955 0.947341 BFGS: 115 18:10:55 -367.247029 0.935414 BFGS: 116 18:10:55 -281.140189 2.977460 BFGS: 117 18:10:55 -367.400202 0.914159 BFGS: 118 18:10:55 -282.923066 3.046110 BFGS: 119 18:10:55 -283.251208 3.066138 BFGS: 120 18:10:56 -366.577028 0.974978 BFGS: 121 18:10:56 -366.885876 0.964005 BFGS: 122 18:10:56 -282.600948 3.018397 BFGS: 123 18:10:56 -367.108094 0.949786 BFGS: 124 18:10:56 -367.232846 0.937337 BFGS: 125 18:10:56 -281.180699 2.979998 BFGS: 126 18:10:57 -367.389886 0.915407 BFGS: 127 18:10:58 -282.954491 3.048431 BFGS: 128 18:10:59 -367.412335 0.909723 BFGS: 129 18:10:59 -283.226428 3.065920 BFGS: 130 18:11:00 -283.276757 3.069528 BFGS: 131 18:11:00 -366.792236 0.953573 BFGS: 132 18:11:00 -367.041622 0.946518 BFGS: 133 18:11:00 -282.874691 3.028577 BFGS: 134 18:11:02 -367.198904 0.938647 BFGS: 135 18:11:02 -367.280394 0.931277 BFGS: 136 18:11:02 -281.796165 2.996749 BFGS: 137 18:11:03 -367.386568 0.916073 BFGS: 138 18:11:04 -283.102514 3.056945 BFGS: 139 18:11:05 -367.402295 0.911250 BFGS: 140 18:11:05 -367.414225 0.908230 BFGS: 141 18:11:05 -278.505169 3.076560 BFGS: 142 18:11:05 -281.817111 3.021471 BFGS: 143 18:11:06 -366.184571 1.053131 BFGS: 144 18:11:06 -366.787019 0.994609 BFGS: 145 18:11:06 -280.444822 3.020535 BFGS: 146 18:11:07 -367.201507 0.938212 BFGS: 147 18:11:07 -283.274426 3.074536 BFGS: 148 18:11:07 -367.257640 0.929554 BFGS: 149 18:11:08 -367.298340 0.923348 BFGS: 150 18:11:08 -282.261100 3.022486 BFGS: 151 18:11:09 -367.395098 0.908928 BFGS: 152 18:11:09 -283.159297 3.063321 BFGS: 153 18:11:09 -283.354294 3.074524 BFGS: 154 18:11:09 -366.983593 0.964294 BFGS: 155 18:11:10 -367.096785 0.951244 BFGS: 156 18:11:10 -283.077414 3.058706 BFGS: 157 18:11:11 -367.197333 0.938237 BFGS: 158 18:11:11 -367.268328 0.928286 BFGS: 159 18:11:12 -282.594470 3.035285 BFGS: 160 18:11:12 -367.352225 0.915651 BFGS: 161 18:11:12 -283.351334 3.074804 BFGS: 162 18:11:13 -367.366206 0.913401 BFGS: 163 18:11:13 -367.376957 0.911670 BFGS: 164 18:11:13 -282.700137 3.041149 BFGS: 165 18:11:13 -283.304023 3.072458 BFGS: 166 18:11:14 -366.912774 1.000239 BFGS: 167 18:11:15 -367.045044 0.976087 BFGS: 168 18:11:15 -282.417301 3.058352 BFGS: 169 18:11:16 -367.206307 0.943444 BFGS: 170 18:11:16 -367.321004 0.918924 BFGS: 171 18:11:16 -282.077365 3.049561 BFGS: 172 18:11:16 -283.307140 3.081005 BFGS: 173 18:11:17 -366.713837 1.035673 BFGS: 174 18:11:17 -366.903578 1.001951 BFGS: 175 18:11:17 -282.146407 3.069022 BFGS: 176 18:11:17 -367.127021 0.956687 BFGS: 177 18:11:17 -367.282263 0.922326 BFGS: 178 18:11:18 -281.720746 3.061435 BFGS: 179 18:11:18 -283.323974 3.088700 BFGS: 180 18:11:18 -366.609349 1.050782 BFGS: 181 18:11:18 -366.827772 1.013131 BFGS: 182 18:11:19 -282.128974 3.077137 BFGS: 183 18:11:19 -367.074543 0.964061 BFGS: 184 18:11:19 -367.245395 0.926438 BFGS: 185 18:11:19 -281.630333 3.069616 BFGS: 186 18:11:20 -283.395693 3.096074 BFGS: 187 18:11:20 -366.523164 1.061689 BFGS: 188 18:11:21 -366.760159 1.022448 BFGS: 189 18:11:21 -282.178020 3.082884 BFGS: 190 18:11:21 -367.022872 0.971665 BFGS: 191 18:11:22 -367.204677 0.932310 BFGS: 192 18:11:22 -281.587022 3.075637 BFGS: 193 18:11:22 -367.375777 0.893344 BFGS: 194 18:11:22 -283.055752 3.088849 BFGS: 195 18:11:22 -283.389680 3.098054 BFGS: 196 18:11:22 -366.348260 1.087855 BFGS: 197 18:11:23 -366.639375 1.043501 BFGS: 198 18:11:23 -281.882229 3.087050 BFGS: 199 18:11:23 -366.964284 0.983078 BFGS: 200 18:11:23 -367.185222 0.935375 BFGS: 201 18:11:23 -281.119284 3.086133 BFGS: 202 18:11:24 -367.393392 0.886567 BFGS: 203 18:11:25 -282.904983 3.088764 BFGS: 204 18:11:26 -283.308348 3.098283 BFGS: 205 18:11:27 -366.256732 1.099391 BFGS: 206 18:11:27 -366.582976 1.052091 BFGS: 207 18:11:27 -281.731199 3.089872 BFGS: 208 18:11:28 -366.938196 0.987561 BFGS: 209 18:11:28 -367.178290 0.935956 BFGS: 210 18:11:28 -280.849696 3.093754 BFGS: 211 18:11:28 -283.378774 3.103730 BFGS: 212 18:11:28 -366.328214 1.085170 BFGS: 213 18:11:28 -366.623817 1.041335 BFGS: 214 18:11:29 -282.074134 3.089716 BFGS: 215 18:11:29 -366.936363 0.984816 BFGS: 216 18:11:29 -367.151172 0.939766 BFGS: 217 18:11:30 -281.223017 3.087058 BFGS: 218 18:11:30 -367.362870 0.891373 BFGS: 219 18:11:31 -283.005819 3.094108 BFGS: 220 18:11:31 -367.397485 0.884374 BFGS: 221 18:11:31 -283.321672 3.100581 BFGS: 222 18:11:31 -283.392279 3.102379 BFGS: 223 18:11:31 -365.810244 1.149982 BFGS: 224 18:11:31 -366.272659 1.098236 BFGS: 225 18:11:32 -280.599794 3.121041 BFGS: 226 18:11:32 -366.827766 1.007478 BFGS: 227 18:11:33 -367.185015 0.930714 BFGS: 228 18:11:33 -279.731119 3.140673 BFGS: 229 18:11:33 -283.112669 3.102327 BFGS: 230 18:11:33 -366.184553 1.102457 BFGS: 231 18:11:33 -366.548845 1.052309 BFGS: 232 18:11:33 -281.721292 3.094810 BFGS: 233 18:11:33 -366.914106 0.987743 BFGS: 234 18:11:33 -367.161367 0.935274 BFGS: 235 18:11:34 -280.608744 3.105276 BFGS: 236 18:11:34 -283.364949 3.108791 BFGS: 237 18:11:34 -366.261521 1.089215 BFGS: 238 18:11:35 -366.577544 1.044857 BFGS: 239 18:11:35 -282.149124 3.093051 BFGS: 240 18:11:35 -366.897749 0.989004 BFGS: 241 18:11:36 -367.118067 0.943858 BFGS: 242 18:11:37 -281.083853 3.093434 BFGS: 243 18:11:37 -367.348575 0.891246 BFGS: 244 18:11:37 -283.010464 3.098777 BFGS: 245 18:11:38 -367.385907 0.883223 BFGS: 246 18:11:38 -283.352118 3.106149 BFGS: 247 18:11:39 -367.392564 0.882836 BFGS: 248 18:11:39 -367.397646 0.882499 BFGS: 249 18:11:39 -282.920882 3.066596 BFGS: 250 18:11:40 -283.297557 3.096196 BFGS: 251 18:11:40 -367.268953 0.894876 BFGS: 252 18:11:40 -367.309157 0.892955 BFGS: 253 18:11:40 -283.232811 3.085493 BFGS: 254 18:11:40 -367.344094 0.891927 BFGS: 255 18:11:40 -367.369820 0.890914 BFGS: 256 18:11:40 -283.074293 3.068396 BFGS: 257 18:11:40 -367.400288 0.889935 BFGS: 258 18:11:40 -283.331657 3.090830 BFGS: 259 18:11:40 -367.405585 0.890144 BFGS: 260 18:11:41 -283.377358 3.094421 BFGS: 261 18:11:41 -367.406573 0.890572 BFGS: 262 18:11:41 -367.407317 0.890887 BFGS: 263 18:11:41 -283.271537 3.065894 BFGS: 264 18:11:41 -283.358745 3.087583 BFGS: 265 18:11:42 -367.377518 0.880588 BFGS: 266 18:11:42 -367.387711 0.884798 BFGS: 267 18:11:42 -283.338589 3.079683 BFGS: 268 18:11:43 -367.396696 0.888968 BFGS: 269 18:11:43 -367.403094 0.891914 BFGS: 270 18:11:43 -283.295361 3.066905 BFGS: 271 18:11:44 -283.375458 3.088163 BFGS: 272 18:11:44 -367.375598 0.881288 BFGS: 273 18:11:44 -367.385111 0.885566 BFGS: 274 18:11:44 -283.356102 3.080418 BFGS: 275 18:11:45 -367.393520 0.889787 BFGS: 276 18:11:45 -367.399482 0.892774 BFGS: 277 18:11:46 -283.315700 3.067856 BFGS: 278 18:11:46 -367.406795 0.896558 BFGS: 279 18:11:46 -283.372633 3.083787 BFGS: 280 18:11:46 -283.385697 3.087383 BFGS: 281 18:11:47 -367.374422 0.882988 BFGS: 282 18:11:47 -367.383479 0.887156 BFGS: 283 18:11:48 -283.366449 3.079909 BFGS: 284 18:11:48 -367.391523 0.891260 BFGS: 285 18:11:50 -367.397229 0.894185 BFGS: 286 18:11:51 -283.327057 3.067629 BFGS: 287 18:11:52 -367.404252 0.897898 BFGS: 288 18:11:53 -283.382323 3.083384 BFGS: 289 18:11:54 -367.405481 0.898654 BFGS: 290 18:11:54 -367.406406 0.899202 BFGS: 291 18:11:55 -283.309515 3.060863 BFGS: 292 18:11:55 -283.373293 3.080262 BFGS: 293 18:11:56 -367.385502 0.888384 BFGS: 294 18:11:56 -367.392608 0.892237 BFGS: 295 18:11:57 -283.355780 3.073801 BFGS: 296 18:11:58 -367.399012 0.895911 BFGS: 297 18:11:59 -367.403571 0.898544 BFGS: 298 18:11:59 -283.321747 3.063220 BFGS: 299 18:12:00 -283.383230 3.082065 BFGS: 300 18:12:00 -367.383162 0.888081 BFGS: 301 18:12:01 -367.390190 0.891853 BFGS: 302 18:12:01 -283.366162 3.075669 BFGS: 303 18:12:02 -367.396511 0.895483 BFGS: 304 18:12:02 -367.400988 0.898088 BFGS: 305 18:12:03 -283.333175 3.065104 BFGS: 306 18:12:04 -283.392356 3.083544 BFGS: 307 18:12:04 -367.381128 0.887818 BFGS: 308 18:12:05 -367.388054 0.891568 BFGS: 309 18:12:05 -283.375720 3.077181 BFGS: 310 18:12:05 -367.394270 0.895191 BFGS: 311 18:12:05 -367.398650 0.897790 BFGS: 312 18:12:06 -283.343789 3.066645 BFGS: 313 18:12:06 -367.404060 0.901069 BFGS: 314 18:12:07 -283.387819 3.080637 BFGS: 315 18:12:07 -367.404984 0.901677 BFGS: 316 18:12:07 -283.395404 3.082997 BFGS: 317 18:12:07 -367.405151 0.901825 BFGS: 318 18:12:08 -367.405278 0.901931 BFGS: 319 18:12:08 -283.344325 3.063542 BFGS: 320 18:12:09 -283.385313 3.078998 BFGS: 321 18:12:09 -367.391705 0.892348 BFGS: 322 18:12:09 -367.396651 0.895785 BFGS: 323 18:12:09 -283.372703 3.073751 BFGS: 324 18:12:10 -367.400941 0.898952 BFGS: 325 18:12:10 -367.403839 0.901175 BFGS: 326 18:12:10 -283.349876 3.065351 BFGS: 327 18:12:10 -283.390068 3.080371 BFGS: 328 18:12:10 -367.390282 0.891998 BFGS: 329 18:12:11 -367.395294 0.895305 BFGS: 330 18:12:11 -283.377561 3.075186 BFGS: 331 18:12:11 -367.399634 0.898397 BFGS: 332 18:12:11 -367.402549 0.900580 BFGS: 333 18:12:11 -283.354914 3.066681 BFGS: 334 18:12:12 -283.394368 3.081465 BFGS: 335 18:12:12 -367.389054 0.891617 BFGS: 336 18:12:12 -367.394110 0.894893 BFGS: 337 18:12:13 -283.381952 3.076261 BFGS: 338 18:12:13 -367.398476 0.897978 BFGS: 339 18:12:14 -367.401393 0.900158 BFGS: 340 18:12:14 -283.359563 3.067686 BFGS: 341 18:12:15 -283.398271 3.082329 BFGS: 342 18:12:15 -367.388005 0.891288 BFGS: 343 18:12:16 -367.393079 0.894574 BFGS: 344 18:12:16 -283.385960 3.077089 BFGS: 345 18:12:17 -367.397449 0.897677 BFGS: 346 18:12:17 -367.400356 0.899865 BFGS: 347 18:12:17 -283.363866 3.068461 BFGS: 348 18:12:18 -367.403844 0.902644 BFGS: 349 18:12:19 -283.393588 3.079790 BFGS: 350 18:12:19 -283.399942 3.082232 BFGS: 351 18:12:19 -367.387635 0.891719 BFGS: 352 18:12:20 -367.392669 0.894907 BFGS: 353 18:12:20 -283.387627 3.077080 BFGS: 354 18:12:20 -367.397002 0.897935 BFGS: 355 18:12:20 -367.399884 0.900084 BFGS: 356 18:12:20 -283.365546 3.068482 BFGS: 357 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4900 18:25:09 -366.458229 1.055662 BFGS: 4901 18:25:09 -366.865758 0.983819 BFGS: 4902 18:25:09 -278.647786 3.229761 BFGS: 4903 18:25:10 -367.327883 0.876213 BFGS: 4904 18:25:10 -282.545226 3.119206 BFGS: 4905 18:25:10 -367.395647 0.857983 BFGS: 4906 18:25:10 -283.202844 3.127935 BFGS: 4907 18:25:11 -283.347081 3.130934 BFGS: 4908 18:25:12 -365.138883 1.169240 BFGS: 4909 18:25:12 -365.799650 1.134610 BFGS: 4910 18:25:12 -281.404407 3.124535 BFGS: 4911 18:25:12 -366.437838 1.059465 BFGS: 4912 18:25:12 -366.858407 0.985763 BFGS: 4913 18:25:13 -278.478650 3.241892 BFGS: 4914 18:25:13 -367.333302 0.874887 BFGS: 4915 18:25:14 -282.499094 3.118967 BFGS: 4916 18:25:14 -283.362500 3.131625 BFGS: 4917 18:25:14 -365.194980 1.166903 BFGS: 4918 18:25:15 -365.837436 1.130385 BFGS: 4919 18:25:15 -281.471317 3.123419 BFGS: 4920 18:25:15 -366.456554 1.055947 BFGS: 4921 18:25:15 -366.865274 0.983917 BFGS: 4922 18:25:15 -278.631502 3.230963 BFGS: 4923 18:25:16 -367.328528 0.876005 BFGS: 4924 18:25:16 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1.169566 BFGS: 4949 18:25:22 -365.793950 1.135202 BFGS: 4950 18:25:22 -281.388676 3.124930 BFGS: 4951 18:25:22 -366.435503 1.059862 BFGS: 4952 18:25:22 -366.858123 0.985817 BFGS: 4953 18:25:23 -278.448062 3.244226 BFGS: 4954 18:25:23 -367.334876 0.874396 BFGS: 4955 18:25:23 -282.489307 3.119005 BFGS: 4956 18:25:23 -283.356045 3.131546 BFGS: 4957 18:25:23 -365.187269 1.167218 BFGS: 4958 18:25:24 -365.832690 1.130887 BFGS: 4959 18:25:24 -281.456408 3.123761 BFGS: 4960 18:25:25 -366.454764 1.056250 BFGS: 4961 18:25:26 -366.865277 0.983907 BFGS: 4962 18:25:27 -278.603659 3.232990 BFGS: 4963 18:25:27 -367.330146 0.875508 BFGS: 4964 18:25:28 -282.531001 3.119246 BFGS: 4965 18:25:28 -367.398209 0.857159 BFGS: 4966 18:25:28 -283.192582 3.127835 BFGS: 4967 18:25:29 -283.337587 3.130814 BFGS: 4968 18:25:29 -365.126641 1.169681 BFGS: 4969 18:25:29 -365.792006 1.135403 BFGS: 4970 18:25:30 -281.381708 3.125093 BFGS: 4971 18:25:30 -366.434849 1.059975 BFGS: 4972 18:25:32 -366.858248 0.985790 BFGS: 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1.166457 BFGS: 8015 18:33:21 -365.849471 1.129146 BFGS: 8016 18:33:21 -281.478808 3.123094 BFGS: 8017 18:33:21 -366.463918 1.054687 BFGS: 8018 18:33:21 -366.869536 0.983001 BFGS: 8019 18:33:21 -278.652890 3.228678 BFGS: 8020 18:33:21 -367.329909 0.875709 BFGS: 8021 18:33:21 -282.541101 3.119180 BFGS: 8022 18:33:21 -367.397392 0.857552 BFGS: 8023 18:33:21 -283.197048 3.127895 BFGS: 8024 18:33:21 -283.340854 3.130880 BFGS: 8025 18:33:21 -365.151956 1.168985 BFGS: 8026 18:33:21 -365.809803 1.133615 BFGS: 8027 18:33:21 -281.400813 3.124460 BFGS: 8028 18:33:21 -366.444917 1.058268 BFGS: 8029 18:33:21 -366.863335 0.984692 BFGS: 8030 18:33:21 -278.482698 3.240883 BFGS: 8031 18:33:21 -367.336095 0.874144 BFGS: 8032 18:33:22 -282.492769 3.118947 BFGS: 8033 18:33:22 -283.353535 3.131517 BFGS: 8034 18:33:22 -365.205259 1.166708 BFGS: 8035 18:33:22 -365.845923 1.129537 BFGS: 8036 18:33:22 -281.467445 3.123330 BFGS: 8037 18:33:22 -366.462606 1.054924 BFGS: 8038 18:33:22 -366.869581 0.983000 BFGS: 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1.127863 BFGS: 9913 18:35:21 -281.477691 3.122221 BFGS: 9914 18:35:21 -366.474709 1.053319 BFGS: 9915 18:35:21 -366.877039 0.981918 BFGS: 9916 18:35:21 -278.676651 3.225890 BFGS: 9917 18:35:21 -367.333672 0.875338 BFGS: 9918 18:35:21 -282.536189 3.118396 BFGS: 9919 18:35:21 -367.400649 0.857320 BFGS: 9920 18:35:21 -283.187606 3.127045 BFGS: 9921 18:35:21 -283.330398 3.130000 BFGS: 9922 18:35:21 -365.171850 1.168594 BFGS: 9923 18:35:21 -365.825106 1.132413 BFGS: 9924 18:35:22 -281.395919 3.123647 BFGS: 9925 18:35:22 -366.455741 1.056902 BFGS: 9926 18:35:22 -366.871138 0.983540 BFGS: 9927 18:35:22 -278.501545 3.238356 BFGS: 9928 18:35:22 -367.340343 0.873626 BFGS: 9929 18:35:22 -282.485584 3.118159 BFGS: 9930 18:35:22 -283.340956 3.130596 BFGS: 9931 18:35:22 -365.225527 1.166230 BFGS: 9932 18:35:22 -365.861665 1.128261 BFGS: 9933 18:35:22 -281.463937 3.122487 BFGS: 9934 18:35:23 -366.473609 1.053527 BFGS: 9935 18:35:23 -366.877413 0.981852 BFGS: 9936 18:35:23 -278.653019 3.227546 BFGS: 9937 18:35:23 -367.335308 0.874871 BFGS: 9938 18:35:23 -282.527468 3.118372 BFGS: 9939 18:35:23 -367.402415 0.856796 BFGS: 9940 18:35:23 -283.180806 3.126932 BFGS: 9941 18:35:23 -283.323957 3.129874 BFGS: 9942 18:35:23 -365.166246 1.168820 BFGS: 9943 18:35:23 -365.821830 1.132775 BFGS: 9944 18:35:23 -281.382336 3.123923 BFGS: 9945 18:35:24 -366.454813 1.057084 BFGS: 9946 18:35:24 -366.871618 0.983458 BFGS: 9947 18:35:24 -278.478421 3.240038 BFGS: 9948 18:35:24 -367.341995 0.873159 BFGS: 9949 18:35:24 -282.476989 3.118137 BFGS: 9950 18:35:24 -283.334581 3.130469 BFGS: 9951 18:35:24 -365.221235 1.166424 BFGS: 9952 18:35:24 -365.859314 1.128530 BFGS: 9953 18:35:24 -281.451794 3.122704 BFGS: 9954 18:35:24 -366.473155 1.053627 BFGS: 9955 18:35:24 -366.878089 0.981725 BFGS: 9956 18:35:25 -278.633273 3.228905 BFGS: 9957 18:35:25 -367.336905 0.874427 BFGS: 9958 18:35:25 -282.519602 3.118337 BFGS: 9959 18:35:25 -283.357728 3.131057 BFGS: 9960 18:35:25 -365.266618 1.164277 BFGS: 9961 18:35:25 -365.888695 1.125178 BFGS: 9962 18:35:25 -281.526559 3.121336 BFGS: 9963 18:35:25 -366.485771 1.051273 BFGS: 9964 18:35:25 -366.880433 0.981048 BFGS: 9965 18:35:25 -278.778730 3.218773 BFGS: 9966 18:35:25 -367.329723 0.876423 BFGS: 9967 18:35:25 -282.566072 3.118490 BFGS: 9968 18:35:25 -367.395841 0.858719 BFGS: 9969 18:35:25 -283.207453 3.127391 BFGS: 9970 18:35:25 -283.348209 3.130371 BFGS: 9971 18:35:25 -365.202544 1.167354 BFGS: 9972 18:35:25 -365.844837 1.130277 BFGS: 9973 18:35:26 -281.448237 3.122560 BFGS: 9974 18:35:26 -366.464012 1.055415 BFGS: 9975 18:35:26 -366.872398 0.983200 BFGS: 9976 18:35:26 -278.602089 3.231037 BFGS: 9977 18:35:26 -367.335246 0.875097 BFGS: 9978 18:35:26 -282.517782 3.118197 BFGS: 9979 18:35:26 -367.402980 0.856812 BFGS: 9980 18:35:26 -283.177225 3.126725 BFGS: 9981 18:35:26 -283.321706 3.129679 BFGS: 9982 18:35:26 -365.147678 1.169526 BFGS: 9983 18:35:26 -365.809009 1.134168 BFGS: 9984 18:35:26 -281.359987 3.124292 BFGS: 9985 18:35:26 -366.448425 1.058265 BFGS: 9986 18:35:26 -366.869234 0.984086 BFGS: 9987 18:35:26 -278.427330 3.243732 BFGS: 9988 18:35:26 -367.343514 0.872805 BFGS: 9989 18:35:26 -282.463406 3.118054 BFGS: 9990 18:35:26 -283.327498 3.130268 BFGS: 9991 18:35:26 -365.205901 1.167078 BFGS: 9992 18:35:26 -365.849300 1.129636 BFGS: 9993 18:35:26 -281.427398 3.123136 BFGS: 9994 18:35:26 -366.468771 1.054434 BFGS: 9995 18:35:26 -366.877160 0.981990 BFGS: 9996 18:35:26 -278.585184 3.232271 BFGS: 9997 18:35:26 -367.339175 0.873814 BFGS: 9998 18:35:26 -282.504568 3.118270 BFGS: 9999 18:35:26 -283.348269 3.130842 BFGS: 10000 18:35:26 -365.254330 1.164851 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0482574431975038 eV/Angstrom Maximum stress component: 0.01134002552279634 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.26547568e-31 1.21718772e-31 1.20833380e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.06731915e-01 1.06731915e-01 1.06731915e-01] [8.93268085e-01 8.93268085e-01 1.06731915e-01] [8.93268085e-01 1.06731915e-01 8.93268085e-01] [1.06731915e-01 8.93268085e-01 8.93268085e-01] [6.06731915e-01 6.06731915e-01 6.06731915e-01] [3.93268085e-01 3.93268085e-01 6.06731915e-01] [3.93268085e-01 6.06731915e-01 3.93268085e-01] [6.06731915e-01 3.93268085e-01 3.93268085e-01] [6.71912783e-02 6.71912783e-02 2.86864695e-01] [9.32808722e-01 9.32808722e-01 2.86864695e-01] [9.32808722e-01 6.71912783e-02 7.13135305e-01] [6.71912783e-02 9.32808722e-01 7.13135305e-01] [2.86864695e-01 6.71912783e-02 6.71912783e-02] [2.86864695e-01 9.32808722e-01 9.32808722e-01] [7.13135305e-01 9.32808722e-01 6.71912783e-02] [7.13135305e-01 6.71912783e-02 9.32808722e-01] [6.71912783e-02 2.86864695e-01 6.71912783e-02] [9.32808722e-01 2.86864695e-01 9.32808722e-01] [6.71912783e-02 7.13135305e-01 9.32808722e-01] [9.32808722e-01 7.13135305e-01 6.71912783e-02] [5.67191278e-01 5.67191278e-01 7.86864695e-01] [4.32808722e-01 4.32808722e-01 7.86864695e-01] [4.32808722e-01 5.67191278e-01 2.13135305e-01] [5.67191278e-01 4.32808722e-01 2.13135305e-01] [7.86864695e-01 5.67191278e-01 5.67191278e-01] [7.86864695e-01 4.32808722e-01 4.32808722e-01] [2.13135305e-01 4.32808722e-01 5.67191278e-01] [2.13135305e-01 5.67191278e-01 4.32808722e-01] [5.67191278e-01 7.86864695e-01 5.67191278e-01] [4.32808722e-01 7.86864695e-01 4.32808722e-01] [5.67191278e-01 2.13135305e-01 4.32808722e-01] [4.32808722e-01 2.13135305e-01 5.67191278e-01] [5.23706499e-01 8.61538211e-01 7.33011531e-01] [4.76293501e-01 1.38461789e-01 7.33011531e-01] [4.76293501e-01 8.61538211e-01 2.66988469e-01] [5.23706499e-01 1.38461789e-01 2.66988469e-01] [7.33011531e-01 5.23706499e-01 8.61538211e-01] [7.33011531e-01 4.76293501e-01 1.38461789e-01] [2.66988469e-01 4.76293501e-01 8.61538211e-01] [2.66988469e-01 5.23706499e-01 1.38461789e-01] [8.61538211e-01 7.33011531e-01 5.23706499e-01] [1.38461789e-01 7.33011531e-01 4.76293501e-01] [8.61538211e-01 2.66988469e-01 4.76293501e-01] [1.38461789e-01 2.66988469e-01 5.23706499e-01] [8.61538211e-01 5.23706499e-01 7.33011531e-01] [1.38461789e-01 4.76293501e-01 7.33011531e-01] [8.61538211e-01 4.76293501e-01 2.66988469e-01] [1.38461789e-01 5.23706499e-01 2.66988469e-01] [5.23706499e-01 7.33011531e-01 8.61538211e-01] [4.76293501e-01 7.33011531e-01 1.38461789e-01] [4.76293501e-01 2.66988469e-01 8.61538211e-01] [5.23706499e-01 2.66988469e-01 1.38461789e-01] [7.33011531e-01 8.61538211e-01 5.23706499e-01] [7.33011531e-01 1.38461789e-01 4.76293501e-01] [2.66988469e-01 8.61538211e-01 4.76293501e-01] [2.66988469e-01 1.38461789e-01 5.23706499e-01] [2.37064989e-02 3.61538211e-01 2.33011531e-01] [9.76293501e-01 6.38461789e-01 2.33011531e-01] [9.76293501e-01 3.61538211e-01 7.66988469e-01] [2.37064989e-02 6.38461789e-01 7.66988469e-01] [2.33011531e-01 2.37064989e-02 3.61538211e-01] [2.33011531e-01 9.76293501e-01 6.38461789e-01] [7.66988469e-01 9.76293501e-01 3.61538211e-01] [7.66988469e-01 2.37064989e-02 6.38461789e-01] [3.61538211e-01 2.33011531e-01 2.37064989e-02] [6.38461789e-01 2.33011531e-01 9.76293501e-01] [3.61538211e-01 7.66988469e-01 9.76293501e-01] [6.38461789e-01 7.66988469e-01 2.37064989e-02] [3.61538211e-01 2.37064989e-02 2.33011531e-01] [6.38461789e-01 9.76293501e-01 2.33011531e-01] [3.61538211e-01 9.76293501e-01 7.66988469e-01] [6.38461789e-01 2.37064989e-02 7.66988469e-01] [2.37064989e-02 2.33011531e-01 3.61538211e-01] [9.76293501e-01 2.33011531e-01 6.38461789e-01] [9.76293501e-01 7.66988469e-01 3.61538211e-01] [2.37064989e-02 7.66988469e-01 6.38461789e-01] [2.33011531e-01 3.61538211e-01 2.37064989e-02] [2.33011531e-01 6.38461789e-01 9.76293501e-01] [7.66988469e-01 3.61538211e-01 9.76293501e-01] [7.66988469e-01 6.38461789e-01 2.37064989e-02]] cellpar = Cell([[12.611705365536098, 1.2366370261659025e-31, -4.8848297722373776e-33], [-1.0798481542770065e-32, 12.611705365536098, -9.659198161215118e-18], [5.840136163231462e-33, -9.659198161214945e-18, 12.611705365536098]]) forces = [[ 0. 0. 0. ] [ 0. 0. 0. ] [-0.0264392 -0.0264392 -0.0264392 ] [ 0.0264392 0.0264392 -0.0264392 ] [ 0.0264392 -0.0264392 0.0264392 ] [-0.0264392 0.0264392 0.0264392 ] [-0.0264392 -0.0264392 -0.0264392 ] [ 0.0264392 0.0264392 -0.0264392 ] [ 0.0264392 -0.0264392 0.0264392 ] [-0.0264392 0.0264392 0.0264392 ] [ 0.00807917 0.00807917 -0.09262387] [-0.00807917 -0.00807917 -0.09262387] [-0.00807917 0.00807917 0.09262387] [ 0.00807917 -0.00807917 0.09262387] [-0.09262387 0.00807917 0.00807917] [-0.09262387 -0.00807917 -0.00807917] [ 0.09262387 -0.00807917 0.00807917] [ 0.09262387 0.00807917 -0.00807917] [ 0.00807917 -0.09262387 0.00807917] [-0.00807917 -0.09262387 -0.00807917] [ 0.00807917 0.09262387 -0.00807917] [-0.00807917 0.09262387 0.00807917] [ 0.00807917 0.00807917 -0.09262387] [-0.00807917 -0.00807917 -0.09262387] [-0.00807917 0.00807917 0.09262387] [ 0.00807917 -0.00807917 0.09262387] [-0.09262387 0.00807917 0.00807917] [-0.09262387 -0.00807917 -0.00807917] [ 0.09262387 -0.00807917 0.00807917] [ 0.09262387 0.00807917 -0.00807917] [ 0.00807917 -0.09262387 0.00807917] [-0.00807917 -0.09262387 -0.00807917] [ 0.00807917 0.09262387 -0.00807917] [-0.00807917 0.09262387 0.00807917] [-0.22003931 1.04825744 0.42693755] [ 0.22003931 -1.04825744 0.42693755] [ 0.22003931 1.04825744 -0.42693755] [-0.22003931 -1.04825744 -0.42693755] [ 0.42693755 -0.22003931 1.04825744] [ 0.42693755 0.22003931 -1.04825744] [-0.42693755 0.22003931 1.04825744] [-0.42693755 -0.22003931 -1.04825744] [ 1.04825744 0.42693755 -0.22003931] [-1.04825744 0.42693755 0.22003931] [ 1.04825744 -0.42693755 0.22003931] [-1.04825744 -0.42693755 -0.22003931] [ 1.04825744 -0.22003931 0.42693755] [-1.04825744 0.22003931 0.42693755] [ 1.04825744 0.22003931 -0.42693755] [-1.04825744 -0.22003931 -0.42693755] [-0.22003931 0.42693755 1.04825744] [ 0.22003931 0.42693755 -1.04825744] [ 0.22003931 -0.42693755 1.04825744] [-0.22003931 -0.42693755 -1.04825744] [ 0.42693755 1.04825744 -0.22003931] [ 0.42693755 -1.04825744 0.22003931] [-0.42693755 1.04825744 0.22003931] [-0.42693755 -1.04825744 -0.22003931] [-0.22003931 1.04825744 0.42693755] [ 0.22003931 -1.04825744 0.42693755] [ 0.22003931 1.04825744 -0.42693755] [-0.22003931 -1.04825744 -0.42693755] [ 0.42693755 -0.22003931 1.04825744] [ 0.42693755 0.22003931 -1.04825744] [-0.42693755 0.22003931 1.04825744] [-0.42693755 -0.22003931 -1.04825744] [ 1.04825744 0.42693755 -0.22003931] [-1.04825744 0.42693755 0.22003931] [ 1.04825744 -0.42693755 0.22003931] [-1.04825744 -0.42693755 -0.22003931] [ 1.04825744 -0.22003931 0.42693755] [-1.04825744 0.22003931 0.42693755] [ 1.04825744 0.22003931 -0.42693755] [-1.04825744 -0.22003931 -0.42693755] [-0.22003931 0.42693755 1.04825744] [ 0.22003931 0.42693755 -1.04825744] [ 0.22003931 -0.42693755 1.04825744] [-0.22003931 -0.42693755 -1.04825744] [ 0.42693755 1.04825744 -0.22003931] [ 0.42693755 -1.04825744 0.22003931] [-0.42693755 1.04825744 0.22003931] [-0.42693755 -1.04825744 -0.22003931]] stress = [ 1.13400255e-02 1.13400255e-02 1.13400255e-02 2.41229460e-20 -8.26611705e-34 -4.51799180e-51] energy per atom = -4.45432109936188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0