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 16:31:16 -271.920258 3.693247 BFGS: 1 16:31:16 -279.331583 2.645723 BFGS: 2 16:31:16 -364.956249 1.631877 BFGS: 3 16:31:16 -366.375668 1.415057 BFGS: 4 16:31:16 -277.047642 3.013694 BFGS: 5 16:31:16 -281.636216 2.672341 BFGS: 6 16:31:17 -364.068735 1.609810 BFGS: 7 16:31:17 -365.509485 1.483386 BFGS: 8 16:31:17 -279.317081 2.876347 BFGS: 9 16:31:18 -366.714073 1.275010 BFGS: 10 16:31:18 -282.409625 2.760513 BFGS: 11 16:31:18 -366.932792 1.217700 BFGS: 12 16:31:18 -283.066836 2.778666 BFGS: 13 16:31:18 -366.991398 1.194371 BFGS: 14 16:31:18 -283.219303 2.796575 BFGS: 15 16:31:18 -283.262016 2.809959 BFGS: 16 16:31:18 -366.998346 1.120793 BFGS: 17 16:31:18 -367.015128 1.121585 BFGS: 18 16:31:19 -282.833705 2.814855 BFGS: 19 16:31:19 -283.304990 2.875275 BFGS: 20 16:31:19 -366.258855 1.090968 BFGS: 21 16:31:19 -366.745612 1.100540 BFGS: 22 16:31:19 -283.410621 2.895228 BFGS: 23 16:31:19 -366.938196 1.093369 BFGS: 24 16:31:19 -367.027602 1.085975 BFGS: 25 16:31:19 -283.414043 2.920663 BFGS: 26 16:31:19 -367.111540 1.068968 BFGS: 27 16:31:20 -367.154676 1.058072 BFGS: 28 16:31:20 -283.443787 2.953339 BFGS: 29 16:31:20 -367.207282 1.036409 BFGS: 30 16:31:20 -367.231937 1.023778 BFGS: 31 16:31:21 -283.484410 2.990707 BFGS: 32 16:31:21 -367.273434 0.993941 BFGS: 33 16:31:21 -367.292735 0.972368 BFGS: 34 16:31:21 -367.308764 0.951940 BFGS: 35 16:31:21 -367.322097 0.932712 BFGS: 36 16:31:21 -367.333402 0.914796 BFGS: 37 16:31:21 -367.343538 0.898422 BFGS: 38 16:31:22 -367.353752 0.884075 BFGS: 39 16:31:22 -367.366111 0.872991 BFGS: 40 16:31:22 -283.384566 3.117902 BFGS: 41 16:31:22 -367.379776 0.885739 BFGS: 42 16:31:22 -367.385781 0.898023 BFGS: 43 16:31:23 -283.418381 3.065563 BFGS: 44 16:31:23 -367.391833 0.918410 BFGS: 45 16:31:23 -367.393103 0.918575 BFGS: 46 16:31:23 -367.404924 0.903391 BFGS: 47 16:31:23 -367.407808 0.892209 BFGS: 48 16:31:23 -283.331968 3.111548 BFGS: 49 16:31:24 -367.410753 0.887652 BFGS: 50 16:31:24 -283.364700 3.094603 BFGS: 51 16:31:24 -283.368774 3.088811 BFGS: 52 16:31:24 -283.395110 3.050269 BFGS: 53 16:31:25 -283.422387 3.026148 BFGS: 54 16:31:25 -283.473696 3.008045 BFGS: 55 16:31:25 -283.549427 3.004804 BFGS: 56 16:31:25 -366.728867 1.042660 BFGS: 57 16:31:25 -367.050278 1.002870 BFGS: 58 16:31:25 -367.198161 0.972164 BFGS: 59 16:31:25 -367.293811 0.945990 BFGS: 60 16:31:26 -367.359718 0.922385 BFGS: 61 16:31:26 -367.399871 0.901233 BFGS: 62 16:31:26 -283.325022 3.096801 BFGS: 63 16:31:26 -367.405818 0.902183 BFGS: 64 16:31:26 -283.381570 3.083304 BFGS: 65 16:31:26 -367.406521 0.902298 BFGS: 66 16:31:27 -367.407064 0.902396 BFGS: 67 16:31:27 -282.656951 2.994386 BFGS: 68 16:31:27 -283.247309 3.063574 BFGS: 69 16:31:27 -366.719027 0.870772 BFGS: 70 16:31:27 -367.119521 0.898978 BFGS: 71 16:31:27 -282.840242 2.994270 BFGS: 72 16:31:27 -367.293369 0.914951 BFGS: 73 16:31:27 -367.360572 0.918676 BFGS: 74 16:31:27 -282.538051 2.994254 BFGS: 75 16:31:27 -367.412152 0.916309 BFGS: 76 16:31:28 -283.211045 3.055381 BFGS: 77 16:31:28 -283.322640 3.067808 BFGS: 78 16:31:28 -366.808201 0.902633 BFGS: 79 16:31:28 -367.109383 0.919911 BFGS: 80 16:31:28 -282.845277 3.003462 BFGS: 81 16:31:28 -367.272806 0.924874 BFGS: 82 16:31:28 -367.341058 0.923021 BFGS: 83 16:31:28 -282.750139 3.025555 BFGS: 84 16:31:28 -367.385595 0.916917 BFGS: 85 16:31:28 -367.414975 0.912762 BFGS: 86 16:31:28 -281.737821 2.992084 BFGS: 87 16:31:29 -283.029275 3.048998 BFGS: 88 16:31:29 -366.753531 0.951563 BFGS: 89 16:31:29 -367.046258 0.943808 BFGS: 90 16:31:29 -282.412660 3.007860 BFGS: 91 16:31:29 -367.238014 0.932591 BFGS: 92 16:31:29 -367.336927 0.922485 BFGS: 93 16:31:29 -281.199965 2.978124 BFGS: 94 16:31:29 -283.133191 3.056104 BFGS: 95 16:31:29 -366.666571 0.963925 BFGS: 96 16:31:29 -366.972997 0.952999 BFGS: 97 16:31:30 -282.472059 3.015051 BFGS: 98 16:31:30 -367.183344 0.939220 BFGS: 99 16:31:30 -367.295180 0.927604 BFGS: 100 16:31:30 -281.086823 2.978743 BFGS: 101 16:31:30 -283.209984 3.061683 BFGS: 102 16:31:30 -366.588966 0.973936 BFGS: 103 16:31:30 -366.909093 0.960981 BFGS: 104 16:31:30 -282.504115 3.019237 BFGS: 105 16:31:30 -367.135751 0.945361 BFGS: 106 16:31:31 -367.258985 0.932522 BFGS: 107 16:31:31 -281.065037 2.979718 BFGS: 108 16:31:31 -367.409779 0.911857 BFGS: 109 16:31:31 -282.890384 3.044737 BFGS: 110 16:31:31 -283.216330 3.064522 BFGS: 111 16:31:31 -366.594626 0.970214 BFGS: 112 16:31:31 -366.904879 0.960536 BFGS: 113 16:31:31 -282.565105 3.015119 BFGS: 114 16:31:31 -367.124955 0.947341 BFGS: 115 16:31:31 -367.247029 0.935414 BFGS: 116 16:31:31 -281.140189 2.977460 BFGS: 117 16:31:32 -367.400202 0.914159 BFGS: 118 16:31:32 -282.923066 3.046110 BFGS: 119 16:31:32 -283.251208 3.066138 BFGS: 120 16:31:32 -366.577028 0.974978 BFGS: 121 16:31:32 -366.885876 0.964005 BFGS: 122 16:31:32 -282.600948 3.018397 BFGS: 123 16:31:32 -367.108094 0.949786 BFGS: 124 16:31:32 -367.232846 0.937337 BFGS: 125 16:31:32 -281.180699 2.979998 BFGS: 126 16:31:32 -367.389886 0.915407 BFGS: 127 16:31:32 -282.954491 3.048431 BFGS: 128 16:31:32 -367.412335 0.909723 BFGS: 129 16:31:32 -283.226428 3.065920 BFGS: 130 16:31:33 -283.276757 3.069528 BFGS: 131 16:31:33 -366.792236 0.953573 BFGS: 132 16:31:33 -367.041622 0.946518 BFGS: 133 16:31:33 -282.874691 3.028577 BFGS: 134 16:31:33 -367.198904 0.938647 BFGS: 135 16:31:33 -367.280394 0.931277 BFGS: 136 16:31:33 -281.796165 2.996749 BFGS: 137 16:31:33 -367.386568 0.916073 BFGS: 138 16:31:33 -283.102514 3.056945 BFGS: 139 16:31:33 -367.402295 0.911250 BFGS: 140 16:31:33 -367.414225 0.908230 BFGS: 141 16:31:33 -278.505168 3.076560 BFGS: 142 16:31:33 -281.817111 3.021471 BFGS: 143 16:31:33 -366.184571 1.053131 BFGS: 144 16:31:33 -366.787020 0.994609 BFGS: 145 16:31:33 -280.444821 3.020535 BFGS: 146 16:31:33 -367.201507 0.938212 BFGS: 147 16:31:33 -283.274426 3.074536 BFGS: 148 16:31:33 -367.257640 0.929554 BFGS: 149 16:31:33 -367.298340 0.923348 BFGS: 150 16:31:33 -282.261100 3.022486 BFGS: 151 16:31:34 -367.395098 0.908928 BFGS: 152 16:31:34 -283.159297 3.063321 BFGS: 153 16:31:34 -283.354294 3.074524 BFGS: 154 16:31:34 -366.983593 0.964294 BFGS: 155 16:31:34 -367.096785 0.951244 BFGS: 156 16:31:34 -283.077414 3.058706 BFGS: 157 16:31:34 -367.197333 0.938237 BFGS: 158 16:31:34 -367.268328 0.928286 BFGS: 159 16:31:34 -282.594470 3.035285 BFGS: 160 16:31:34 -367.352225 0.915651 BFGS: 161 16:31:34 -283.351334 3.074804 BFGS: 162 16:31:34 -367.366206 0.913401 BFGS: 163 16:31:34 -367.376957 0.911670 BFGS: 164 16:31:34 -282.700137 3.041148 BFGS: 165 16:31:34 -283.304023 3.072458 BFGS: 166 16:31:34 -366.912774 1.000238 BFGS: 167 16:31:34 -367.045044 0.976087 BFGS: 168 16:31:34 -282.417301 3.058352 BFGS: 169 16:31:34 -367.206307 0.943444 BFGS: 170 16:31:34 -367.321004 0.918924 BFGS: 171 16:31:34 -282.077365 3.049561 BFGS: 172 16:31:34 -283.307140 3.081005 BFGS: 173 16:31:35 -366.713837 1.035673 BFGS: 174 16:31:35 -366.903578 1.001951 BFGS: 175 16:31:35 -282.146407 3.069022 BFGS: 176 16:31:35 -367.127021 0.956687 BFGS: 177 16:31:35 -367.282263 0.922326 BFGS: 178 16:31:35 -281.720746 3.061435 BFGS: 179 16:31:35 -283.323973 3.088700 BFGS: 180 16:31:35 -366.609350 1.050782 BFGS: 181 16:31:35 -366.827772 1.013131 BFGS: 182 16:31:35 -282.128974 3.077137 BFGS: 183 16:31:35 -367.074543 0.964061 BFGS: 184 16:31:35 -367.245395 0.926438 BFGS: 185 16:31:35 -281.630333 3.069616 BFGS: 186 16:31:35 -283.395693 3.096074 BFGS: 187 16:31:35 -366.523164 1.061689 BFGS: 188 16:31:35 -366.760159 1.022448 BFGS: 189 16:31:35 -282.178020 3.082884 BFGS: 190 16:31:35 -367.022872 0.971665 BFGS: 191 16:31:35 -367.204677 0.932310 BFGS: 192 16:31:35 -281.587023 3.075637 BFGS: 193 16:31:35 -367.375777 0.893344 BFGS: 194 16:31:36 -283.055753 3.088849 BFGS: 195 16:31:36 -283.389680 3.098054 BFGS: 196 16:31:36 -366.348260 1.087855 BFGS: 197 16:31:36 -366.639375 1.043501 BFGS: 198 16:31:36 -281.882229 3.087050 BFGS: 199 16:31:36 -366.964284 0.983078 BFGS: 200 16:31:36 -367.185222 0.935375 BFGS: 201 16:31:36 -281.119285 3.086133 BFGS: 202 16:31:36 -367.393392 0.886567 BFGS: 203 16:31:36 -282.904983 3.088764 BFGS: 204 16:31:36 -283.308348 3.098283 BFGS: 205 16:31:36 -366.256732 1.099390 BFGS: 206 16:31:36 -366.582977 1.052091 BFGS: 207 16:31:36 -281.731199 3.089872 BFGS: 208 16:31:36 -366.938196 0.987561 BFGS: 209 16:31:36 -367.178290 0.935956 BFGS: 210 16:31:37 -280.849696 3.093754 BFGS: 211 16:31:37 -283.378774 3.103730 BFGS: 212 16:31:37 -366.328214 1.085170 BFGS: 213 16:31:37 -366.623817 1.041335 BFGS: 214 16:31:37 -282.074134 3.089716 BFGS: 215 16:31:37 -366.936363 0.984816 BFGS: 216 16:31:37 -367.151172 0.939766 BFGS: 217 16:31:37 -281.223017 3.087058 BFGS: 218 16:31:37 -367.362870 0.891373 BFGS: 219 16:31:37 -283.005819 3.094108 BFGS: 220 16:31:37 -367.397485 0.884374 BFGS: 221 16:31:37 -283.321672 3.100580 BFGS: 222 16:31:37 -283.392279 3.102379 BFGS: 223 16:31:37 -365.810244 1.149982 BFGS: 224 16:31:37 -366.272659 1.098236 BFGS: 225 16:31:38 -280.599793 3.121041 BFGS: 226 16:31:38 -366.827766 1.007478 BFGS: 227 16:31:38 -367.185016 0.930714 BFGS: 228 16:31:38 -279.731119 3.140673 BFGS: 229 16:31:38 -283.112668 3.102327 BFGS: 230 16:31:38 -366.184553 1.102457 BFGS: 231 16:31:38 -366.548845 1.052309 BFGS: 232 16:31:38 -281.721292 3.094810 BFGS: 233 16:31:38 -366.914106 0.987743 BFGS: 234 16:31:38 -367.161367 0.935274 BFGS: 235 16:31:38 -280.608744 3.105276 BFGS: 236 16:31:38 -283.364949 3.108791 BFGS: 237 16:31:38 -366.261521 1.089215 BFGS: 238 16:31:38 -366.577544 1.044857 BFGS: 239 16:31:38 -282.149124 3.093051 BFGS: 240 16:31:38 -366.897749 0.989004 BFGS: 241 16:31:38 -367.118067 0.943858 BFGS: 242 16:31:38 -281.083853 3.093434 BFGS: 243 16:31:38 -367.348575 0.891246 BFGS: 244 16:31:38 -283.010464 3.098777 BFGS: 245 16:31:39 -367.385907 0.883223 BFGS: 246 16:31:39 -283.352118 3.106149 BFGS: 247 16:31:39 -367.392564 0.882836 BFGS: 248 16:31:39 -367.397646 0.882499 BFGS: 249 16:31:39 -282.920882 3.066596 BFGS: 250 16:31:39 -283.297557 3.096196 BFGS: 251 16:31:39 -367.268953 0.894876 BFGS: 252 16:31:39 -367.309157 0.892955 BFGS: 253 16:31:39 -283.232811 3.085493 BFGS: 254 16:31:39 -367.344094 0.891927 BFGS: 255 16:31:39 -367.369820 0.890914 BFGS: 256 16:31:39 -283.074293 3.068396 BFGS: 257 16:31:39 -367.400288 0.889935 BFGS: 258 16:31:39 -283.331657 3.090830 BFGS: 259 16:31:39 -367.405585 0.890144 BFGS: 260 16:31:39 -283.377358 3.094421 BFGS: 261 16:31:39 -367.406573 0.890572 BFGS: 262 16:31:39 -367.407317 0.890887 BFGS: 263 16:31:39 -283.271537 3.065894 BFGS: 264 16:31:39 -283.358745 3.087583 BFGS: 265 16:31:39 -367.377518 0.880588 BFGS: 266 16:31:39 -367.387711 0.884798 BFGS: 267 16:31:39 -283.338589 3.079683 BFGS: 268 16:31:40 -367.396696 0.888968 BFGS: 269 16:31:40 -367.403094 0.891914 BFGS: 270 16:31:40 -283.295361 3.066905 BFGS: 271 16:31:40 -283.375458 3.088163 BFGS: 272 16:31:40 -367.375598 0.881288 BFGS: 273 16:31:40 -367.385111 0.885566 BFGS: 274 16:31:40 -283.356102 3.080418 BFGS: 275 16:31:40 -367.393520 0.889787 BFGS: 276 16:31:40 -367.399482 0.892774 BFGS: 277 16:31:40 -283.315700 3.067856 BFGS: 278 16:31:40 -367.406795 0.896558 BFGS: 279 16:31:40 -283.372633 3.083787 BFGS: 280 16:31:40 -283.385697 3.087383 BFGS: 281 16:31:40 -367.374422 0.882988 BFGS: 282 16:31:40 -367.383479 0.887156 BFGS: 283 16:31:40 -283.366449 3.079909 BFGS: 284 16:31:40 -367.391523 0.891260 BFGS: 285 16:31:40 -367.397229 0.894185 BFGS: 286 16:31:40 -283.327057 3.067629 BFGS: 287 16:31:40 -367.404252 0.897898 BFGS: 288 16:31:40 -283.382323 3.083384 BFGS: 289 16:31:40 -367.405481 0.898654 BFGS: 290 16:31:41 -367.406406 0.899202 BFGS: 291 16:31:41 -283.309515 3.060863 BFGS: 292 16:31:41 -283.373293 3.080262 BFGS: 293 16:31:41 -367.385502 0.888384 BFGS: 294 16:31:41 -367.392608 0.892237 BFGS: 295 16:31:41 -283.355780 3.073801 BFGS: 296 16:31:41 -367.399012 0.895911 BFGS: 297 16:31:41 -367.403571 0.898544 BFGS: 298 16:31:41 -283.321747 3.063220 BFGS: 299 16:31:41 -283.383230 3.082065 BFGS: 300 16:31:41 -367.383162 0.888081 BFGS: 301 16:31:41 -367.390190 0.891853 BFGS: 302 16:31:41 -283.366162 3.075669 BFGS: 303 16:31:41 -367.396511 0.895483 BFGS: 304 16:31:41 -367.400988 0.898088 BFGS: 305 16:31:41 -283.333175 3.065104 BFGS: 306 16:31:41 -283.392356 3.083544 BFGS: 307 16:31:41 -367.381128 0.887818 BFGS: 308 16:31:41 -367.388054 0.891568 BFGS: 309 16:31:41 -283.375720 3.077181 BFGS: 310 16:31:41 -367.394270 0.895191 BFGS: 311 16:31:41 -367.398650 0.897790 BFGS: 312 16:31:41 -283.343789 3.066645 BFGS: 313 16:31:42 -367.404060 0.901069 BFGS: 314 16:31:42 -283.387819 3.080637 BFGS: 315 16:31:42 -367.404984 0.901677 BFGS: 316 16:31:42 -283.395404 3.082997 BFGS: 317 16:31:42 -367.405151 0.901825 BFGS: 318 16:31:42 -367.405278 0.901931 BFGS: 319 16:31:42 -283.344325 3.063542 BFGS: 320 16:31:42 -283.385313 3.078998 BFGS: 321 16:31:42 -367.391705 0.892348 BFGS: 322 16:31:42 -367.396651 0.895785 BFGS: 323 16:31:42 -283.372703 3.073751 BFGS: 324 16:31:42 -367.400941 0.898952 BFGS: 325 16:31:42 -367.403839 0.901175 BFGS: 326 16:31:42 -283.349876 3.065351 BFGS: 327 16:31:42 -283.390068 3.080371 BFGS: 328 16:31:42 -367.390282 0.891998 BFGS: 329 16:31:42 -367.395294 0.895305 BFGS: 330 16:31:42 -283.377561 3.075186 BFGS: 331 16:31:42 -367.399634 0.898397 BFGS: 332 16:31:42 -367.402549 0.900580 BFGS: 333 16:31:42 -283.354914 3.066681 BFGS: 334 16:31:42 -283.394368 3.081465 BFGS: 335 16:31:42 -367.389054 0.891617 BFGS: 336 16:31:42 -367.394110 0.894893 BFGS: 337 16:31:42 -283.381952 3.076261 BFGS: 338 16:31:42 -367.398476 0.897978 BFGS: 339 16:31:42 -367.401393 0.900158 BFGS: 340 16:31:42 -283.359563 3.067686 BFGS: 341 16:31:42 -283.398271 3.082329 BFGS: 342 16:31:42 -367.388005 0.891288 BFGS: 343 16:31:42 -367.393079 0.894574 BFGS: 344 16:31:42 -283.385960 3.077089 BFGS: 345 16:31:42 -367.397449 0.897677 BFGS: 346 16:31:43 -367.400356 0.899865 BFGS: 347 16:31:43 -283.363866 3.068461 BFGS: 348 16:31:43 -367.403844 0.902644 BFGS: 349 16:31:43 -283.393588 3.079790 BFGS: 350 16:31:43 -283.399942 3.082232 BFGS: 351 16:31:43 -367.387635 0.891719 BFGS: 352 16:31:43 -367.392669 0.894907 BFGS: 353 16:31:43 -283.387627 3.077080 BFGS: 354 16:31:43 -367.397002 0.897935 BFGS: 355 16:31:43 -367.399884 0.900084 BFGS: 356 16:31:43 -283.365546 3.068482 BFGS: 357 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-283.186411 3.127726 BFGS: 8064 16:35:58 -283.330816 3.130689 BFGS: 8065 16:35:59 -365.142530 1.169348 BFGS: 8066 16:35:59 -365.804203 1.134224 BFGS: 8067 16:35:59 -281.379247 3.124913 BFGS: 8068 16:35:59 -366.443184 1.058598 BFGS: 8069 16:35:59 -366.863928 0.984595 BFGS: 8070 16:35:59 -278.445005 3.243661 BFGS: 8071 16:35:59 -367.338659 0.873413 BFGS: 8072 16:35:59 -282.479110 3.118923 BFGS: 8073 16:35:59 -283.343566 3.131324 BFGS: 8074 16:35:59 -365.197779 1.167032 BFGS: 8075 16:35:59 -365.841703 1.130010 BFGS: 8076 16:35:59 -281.447886 3.123694 BFGS: 8077 16:35:59 -366.461592 1.055130 BFGS: 8078 16:35:59 -366.870482 0.982833 BFGS: 8079 16:35:59 -278.599496 3.232444 BFGS: 8080 16:35:59 -367.333657 0.874643 BFGS: 8081 16:35:59 -282.521308 3.119123 BFGS: 8082 16:35:59 -367.401425 0.856360 BFGS: 8083 16:35:59 -283.181545 3.127635 BFGS: 8084 16:35:59 -283.326149 3.130588 BFGS: 8085 16:35:59 -365.139439 1.169467 BFGS: 8086 16:35:59 -365.802510 1.134413 BFGS: 8087 16:35:59 -281.370387 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-283.326059 3.130360 BFGS: 8721 16:36:18 -365.149252 1.169228 BFGS: 8722 16:36:18 -365.809514 1.133810 BFGS: 8723 16:36:18 -281.375786 3.124655 BFGS: 8724 16:36:18 -366.447100 1.058100 BFGS: 8725 16:36:18 -366.866880 0.984145 BFGS: 8726 16:36:18 -278.449159 3.242919 BFGS: 8727 16:36:18 -367.340425 0.873155 BFGS: 8728 16:36:18 -282.475409 3.118641 BFGS: 8729 16:36:18 -283.338140 3.130982 BFGS: 8730 16:36:18 -365.204719 1.166878 BFGS: 8731 16:36:18 -365.847221 1.129564 BFGS: 8732 16:36:18 -281.445173 3.123416 BFGS: 8733 16:36:18 -366.465583 1.054617 BFGS: 8734 16:36:19 -366.873432 0.982387 BFGS: 8735 16:36:19 -278.604723 3.231637 BFGS: 8736 16:36:19 -367.335362 0.874409 BFGS: 8737 16:36:19 -282.517993 3.118836 BFGS: 8738 16:36:19 -283.361199 3.131573 BFGS: 8739 16:36:19 -365.251119 1.164737 BFGS: 8740 16:36:19 -365.877345 1.126147 BFGS: 8741 16:36:19 -281.519678 3.122035 BFGS: 8742 16:36:19 -366.478697 1.052175 BFGS: 8743 16:36:19 -366.876113 0.981628 BFGS: 8744 16:36:19 -278.751604 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1.127865 BFGS: 9913 16:36:52 -281.477714 3.122223 BFGS: 9914 16:36:52 -366.474688 1.053321 BFGS: 9915 16:36:52 -366.877022 0.981920 BFGS: 9916 16:36:52 -278.676629 3.225894 BFGS: 9917 16:36:52 -367.333662 0.875339 BFGS: 9918 16:36:53 -282.536211 3.118398 BFGS: 9919 16:36:53 -367.400640 0.857321 BFGS: 9920 16:36:53 -283.187635 3.127048 BFGS: 9921 16:36:53 -283.330429 3.130003 BFGS: 9922 16:36:53 -365.171821 1.168594 BFGS: 9923 16:36:53 -365.825082 1.132414 BFGS: 9924 16:36:53 -281.395948 3.123649 BFGS: 9925 16:36:53 -366.455722 1.056904 BFGS: 9926 16:36:53 -366.871122 0.983542 BFGS: 9927 16:36:53 -278.501535 3.238359 BFGS: 9928 16:36:53 -367.340333 0.873628 BFGS: 9929 16:36:53 -282.485608 3.118161 BFGS: 9930 16:36:53 -283.340989 3.130599 BFGS: 9931 16:36:53 -365.225493 1.166230 BFGS: 9932 16:36:53 -365.861638 1.128263 BFGS: 9933 16:36:53 -281.463962 3.122489 BFGS: 9934 16:36:53 -366.473588 1.053529 BFGS: 9935 16:36:53 -366.877397 0.981854 BFGS: 9936 16:36:53 -278.652999 3.227550 BFGS: 9937 16:36:53 -367.335298 0.874872 BFGS: 9938 16:36:53 -282.527490 3.118374 BFGS: 9939 16:36:53 -367.402406 0.856797 BFGS: 9940 16:36:53 -283.180836 3.126935 BFGS: 9941 16:36:53 -283.323989 3.129876 BFGS: 9942 16:36:53 -365.166217 1.168820 BFGS: 9943 16:36:53 -365.821806 1.132776 BFGS: 9944 16:36:53 -281.382366 3.123925 BFGS: 9945 16:36:53 -366.454794 1.057086 BFGS: 9946 16:36:53 -366.871602 0.983460 BFGS: 9947 16:36:53 -278.478413 3.240041 BFGS: 9948 16:36:53 -367.341984 0.873161 BFGS: 9949 16:36:53 -282.477014 3.118139 BFGS: 9950 16:36:53 -283.334614 3.130471 BFGS: 9951 16:36:53 -365.221202 1.166425 BFGS: 9952 16:36:53 -365.859287 1.128532 BFGS: 9953 16:36:53 -281.451819 3.122706 BFGS: 9954 16:36:53 -366.473134 1.053629 BFGS: 9955 16:36:53 -366.878072 0.981727 BFGS: 9956 16:36:54 -278.633254 3.228909 BFGS: 9957 16:36:54 -367.336894 0.874428 BFGS: 9958 16:36:54 -282.519625 3.118339 BFGS: 9959 16:36:54 -283.357760 3.131059 BFGS: 9960 16:36:54 -365.266581 1.164278 BFGS: 9961 16:36:54 -365.888665 1.125180 BFGS: 9962 16:36:54 -281.526579 3.121338 BFGS: 9963 16:36:54 -366.485748 1.051275 BFGS: 9964 16:36:54 -366.880416 0.981051 BFGS: 9965 16:36:54 -278.778702 3.218778 BFGS: 9966 16:36:54 -367.329713 0.876424 BFGS: 9967 16:36:54 -282.566092 3.118492 BFGS: 9968 16:36:54 -367.395831 0.858720 BFGS: 9969 16:36:54 -283.207481 3.127394 BFGS: 9970 16:36:54 -283.348239 3.130373 BFGS: 9971 16:36:54 -365.202513 1.167355 BFGS: 9972 16:36:54 -365.844812 1.130278 BFGS: 9973 16:36:54 -281.448262 3.122562 BFGS: 9974 16:36:54 -366.463992 1.055417 BFGS: 9975 16:36:54 -366.872382 0.983202 BFGS: 9976 16:36:54 -278.602072 3.231041 BFGS: 9977 16:36:54 -367.335236 0.875098 BFGS: 9978 16:36:54 -282.517804 3.118199 BFGS: 9979 16:36:54 -367.402971 0.856813 BFGS: 9980 16:36:54 -283.177254 3.126727 BFGS: 9981 16:36:54 -283.321736 3.129681 BFGS: 9982 16:36:54 -365.147651 1.169526 BFGS: 9983 16:36:54 -365.808986 1.134169 BFGS: 9984 16:36:54 -281.360018 3.124294 BFGS: 9985 16:36:54 -366.448407 1.058267 BFGS: 9986 16:36:54 -366.869219 0.984088 BFGS: 9987 16:36:54 -278.427324 3.243735 BFGS: 9988 16:36:54 -367.343503 0.872806 BFGS: 9989 16:36:54 -282.463432 3.118056 BFGS: 9990 16:36:54 -283.327531 3.130271 BFGS: 9991 16:36:54 -365.205868 1.167079 BFGS: 9992 16:36:54 -365.849273 1.129637 BFGS: 9993 16:36:54 -281.427425 3.123138 BFGS: 9994 16:36:55 -366.468751 1.054436 BFGS: 9995 16:36:55 -366.877143 0.981992 BFGS: 9996 16:36:55 -278.585168 3.232275 BFGS: 9997 16:36:55 -367.339164 0.873816 BFGS: 9998 16:36:55 -282.504592 3.118272 BFGS: 9999 16:36:55 -283.348302 3.130845 BFGS: 10000 16:36:55 -365.254294 1.164851 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0482579433625356 eV/Angstrom Maximum stress component: 0.011339968641030825 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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10673191 0.10673191 0.10673191] [0.89326809 0.89326809 0.10673191] [0.89326809 0.10673191 0.89326809] [0.10673191 0.89326809 0.89326809] [0.60673191 0.60673191 0.60673191] [0.39326809 0.39326809 0.60673191] [0.39326809 0.60673191 0.39326809] [0.60673191 0.39326809 0.39326809] [0.06719128 0.06719128 0.28686468] [0.93280872 0.93280872 0.28686468] [0.93280872 0.06719128 0.71313532] [0.06719128 0.93280872 0.71313532] [0.28686468 0.06719128 0.06719128] [0.28686468 0.93280872 0.93280872] [0.71313532 0.93280872 0.06719128] [0.71313532 0.06719128 0.93280872] [0.06719128 0.28686468 0.06719128] [0.93280872 0.28686468 0.93280872] [0.06719128 0.71313532 0.93280872] [0.93280872 0.71313532 0.06719128] [0.56719128 0.56719128 0.78686468] [0.43280872 0.43280872 0.78686468] [0.43280872 0.56719128 0.21313532] [0.56719128 0.43280872 0.21313532] [0.78686468 0.56719128 0.56719128] [0.78686468 0.43280872 0.43280872] [0.21313532 0.43280872 0.56719128] [0.21313532 0.56719128 0.43280872] [0.56719128 0.78686468 0.56719128] [0.43280872 0.78686468 0.43280872] [0.56719128 0.21313532 0.43280872] [0.43280872 0.21313532 0.56719128] [0.52370651 0.86153817 0.73301151] [0.47629349 0.13846183 0.73301151] [0.47629349 0.86153817 0.26698849] [0.52370651 0.13846183 0.26698849] [0.73301151 0.52370651 0.86153817] [0.73301151 0.47629349 0.13846183] [0.26698849 0.47629349 0.86153817] [0.26698849 0.52370651 0.13846183] [0.86153817 0.73301151 0.52370651] [0.13846183 0.73301151 0.47629349] [0.86153817 0.26698849 0.47629349] [0.13846183 0.26698849 0.52370651] [0.86153817 0.52370651 0.73301151] [0.13846183 0.47629349 0.73301151] [0.86153817 0.47629349 0.26698849] [0.13846183 0.52370651 0.26698849] [0.52370651 0.73301151 0.86153817] [0.47629349 0.73301151 0.13846183] [0.47629349 0.26698849 0.86153817] [0.52370651 0.26698849 0.13846183] [0.73301151 0.86153817 0.52370651] [0.73301151 0.13846183 0.47629349] [0.26698849 0.86153817 0.47629349] [0.26698849 0.13846183 0.52370651] [0.02370651 0.36153817 0.23301151] [0.97629349 0.63846183 0.23301151] [0.97629349 0.36153817 0.76698849] [0.02370651 0.63846183 0.76698849] [0.23301151 0.02370651 0.36153817] [0.23301151 0.97629349 0.63846183] [0.76698849 0.97629349 0.36153817] [0.76698849 0.02370651 0.63846183] [0.36153817 0.23301151 0.02370651] [0.63846183 0.23301151 0.97629349] [0.36153817 0.76698849 0.97629349] [0.63846183 0.76698849 0.02370651] [0.36153817 0.02370651 0.23301151] [0.63846183 0.97629349 0.23301151] [0.36153817 0.97629349 0.76698849] [0.63846183 0.02370651 0.76698849] [0.02370651 0.23301151 0.36153817] [0.97629349 0.23301151 0.63846183] [0.97629349 0.76698849 0.36153817] [0.02370651 0.76698849 0.63846183] [0.23301151 0.36153817 0.02370651] [0.23301151 0.63846183 0.97629349] [0.76698849 0.36153817 0.97629349] [0.76698849 0.63846183 0.02370651]] cellpar = Cell([[12.611705841837184, -7.934102897835524e-33, -6.697433237352152e-33], [-5.03845605915715e-32, 12.611705841837184, -1.5245064213067183e-18], [6.72979414397879e-33, -1.524506421306429e-18, 12.611705841837184]]) forces = [[-1.65814695e-30 -1.65814695e-30 -1.65814695e-30] [-1.65814695e-30 -1.65814695e-30 -1.65814695e-30] [-2.64396091e-02 -2.64396091e-02 -2.64396091e-02] [ 2.64396091e-02 2.64396091e-02 -2.64396091e-02] [ 2.64396091e-02 -2.64396091e-02 2.64396091e-02] [-2.64396091e-02 2.64396091e-02 2.64396091e-02] [-2.64396091e-02 -2.64396091e-02 -2.64396091e-02] [ 2.64396091e-02 2.64396091e-02 -2.64396091e-02] [ 2.64396091e-02 -2.64396091e-02 2.64396091e-02] [-2.64396091e-02 2.64396091e-02 2.64396091e-02] [ 8.07896419e-03 8.07896419e-03 -9.26256247e-02] [-8.07896419e-03 -8.07896419e-03 -9.26256247e-02] [-8.07896419e-03 8.07896419e-03 9.26256247e-02] [ 8.07896419e-03 -8.07896419e-03 9.26256247e-02] [-9.26256247e-02 8.07896419e-03 8.07896419e-03] [-9.26256247e-02 -8.07896419e-03 -8.07896419e-03] [ 9.26256247e-02 -8.07896419e-03 8.07896419e-03] [ 9.26256247e-02 8.07896419e-03 -8.07896419e-03] [ 8.07896419e-03 -9.26256247e-02 8.07896419e-03] [-8.07896419e-03 -9.26256247e-02 -8.07896419e-03] [ 8.07896419e-03 9.26256247e-02 -8.07896419e-03] [-8.07896419e-03 9.26256247e-02 8.07896419e-03] [ 8.07896419e-03 8.07896419e-03 -9.26256247e-02] [-8.07896419e-03 -8.07896419e-03 -9.26256247e-02] [-8.07896419e-03 8.07896419e-03 9.26256247e-02] [ 8.07896419e-03 -8.07896419e-03 9.26256247e-02] [-9.26256247e-02 8.07896419e-03 8.07896419e-03] [-9.26256247e-02 -8.07896419e-03 -8.07896419e-03] [ 9.26256247e-02 -8.07896419e-03 8.07896419e-03] [ 9.26256247e-02 8.07896419e-03 -8.07896419e-03] [ 8.07896419e-03 -9.26256247e-02 8.07896419e-03] [-8.07896419e-03 -9.26256247e-02 -8.07896419e-03] [ 8.07896419e-03 9.26256247e-02 -8.07896419e-03] [-8.07896419e-03 9.26256247e-02 8.07896419e-03] [-2.20039894e-01 1.04825794e+00 4.26937950e-01] [ 2.20039894e-01 -1.04825794e+00 4.26937950e-01] [ 2.20039894e-01 1.04825794e+00 -4.26937950e-01] [-2.20039894e-01 -1.04825794e+00 -4.26937950e-01] [ 4.26937950e-01 -2.20039894e-01 1.04825794e+00] [ 4.26937950e-01 2.20039894e-01 -1.04825794e+00] [-4.26937950e-01 2.20039894e-01 1.04825794e+00] [-4.26937950e-01 -2.20039894e-01 -1.04825794e+00] [ 1.04825794e+00 4.26937950e-01 -2.20039894e-01] [-1.04825794e+00 4.26937950e-01 2.20039894e-01] [ 1.04825794e+00 -4.26937950e-01 2.20039894e-01] [-1.04825794e+00 -4.26937950e-01 -2.20039894e-01] [ 1.04825794e+00 -2.20039894e-01 4.26937950e-01] [-1.04825794e+00 2.20039894e-01 4.26937950e-01] [ 1.04825794e+00 2.20039894e-01 -4.26937950e-01] [-1.04825794e+00 -2.20039894e-01 -4.26937950e-01] [-2.20039894e-01 4.26937950e-01 1.04825794e+00] [ 2.20039894e-01 4.26937950e-01 -1.04825794e+00] [ 2.20039894e-01 -4.26937950e-01 1.04825794e+00] [-2.20039894e-01 -4.26937950e-01 -1.04825794e+00] [ 4.26937950e-01 1.04825794e+00 -2.20039894e-01] [ 4.26937950e-01 -1.04825794e+00 2.20039894e-01] [-4.26937950e-01 1.04825794e+00 2.20039894e-01] [-4.26937950e-01 -1.04825794e+00 -2.20039894e-01] [-2.20039894e-01 1.04825794e+00 4.26937950e-01] [ 2.20039894e-01 -1.04825794e+00 4.26937950e-01] [ 2.20039894e-01 1.04825794e+00 -4.26937950e-01] [-2.20039894e-01 -1.04825794e+00 -4.26937950e-01] [ 4.26937950e-01 -2.20039894e-01 1.04825794e+00] [ 4.26937950e-01 2.20039894e-01 -1.04825794e+00] [-4.26937950e-01 2.20039894e-01 1.04825794e+00] [-4.26937950e-01 -2.20039894e-01 -1.04825794e+00] [ 1.04825794e+00 4.26937950e-01 -2.20039894e-01] [-1.04825794e+00 4.26937950e-01 2.20039894e-01] [ 1.04825794e+00 -4.26937950e-01 2.20039894e-01] [-1.04825794e+00 -4.26937950e-01 -2.20039894e-01] [ 1.04825794e+00 -2.20039894e-01 4.26937950e-01] [-1.04825794e+00 2.20039894e-01 4.26937950e-01] [ 1.04825794e+00 2.20039894e-01 -4.26937950e-01] [-1.04825794e+00 -2.20039894e-01 -4.26937950e-01] [-2.20039894e-01 4.26937950e-01 1.04825794e+00] [ 2.20039894e-01 4.26937950e-01 -1.04825794e+00] [ 2.20039894e-01 -4.26937950e-01 1.04825794e+00] [-2.20039894e-01 -4.26937950e-01 -1.04825794e+00] [ 4.26937950e-01 1.04825794e+00 -2.20039894e-01] [ 4.26937950e-01 -1.04825794e+00 2.20039894e-01] [-4.26937950e-01 1.04825794e+00 2.20039894e-01] [-4.26937950e-01 -1.04825794e+00 -2.20039894e-01]] stress = [ 1.13399686e-02 1.13399686e-02 1.13399686e-02 -9.73072978e-23 3.30644657e-33 -1.00987510e-50] energy per atom = -4.45432065276893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0