element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 13:50:57 -61.152904 4.137786 BFGS: 1 13:50:57 -62.841568 4.260792 BFGS: 2 13:50:57 -64.185626 4.172400 BFGS: 3 13:50:57 -65.493363 4.012845 BFGS: 4 13:50:57 -66.824354 3.837051 BFGS: 5 13:50:57 -68.180650 3.643885 BFGS: 6 13:50:57 -69.559199 3.531242 BFGS: 7 13:50:57 -70.885443 3.421926 BFGS: 8 13:50:58 -72.132018 3.298683 BFGS: 9 13:50:58 -73.303405 3.161577 BFGS: 10 13:50:58 -74.405206 3.010721 BFGS: 11 13:50:58 -75.443479 2.846234 BFGS: 12 13:50:58 -76.424562 2.668575 BFGS: 13 13:50:58 -77.356936 2.482533 BFGS: 14 13:50:58 -78.253159 2.298729 BFGS: 15 13:50:58 -79.119176 2.116926 BFGS: 16 13:50:58 -79.959868 1.936863 BFGS: 17 13:50:58 -80.780459 1.758285 BFGS: 18 13:50:58 -81.586400 1.580937 BFGS: 19 13:50:58 -82.385007 1.410077 BFGS: 20 13:50:58 -83.184561 1.231257 BFGS: 21 13:50:58 -83.973811 1.209646 BFGS: 22 13:50:58 -84.743202 1.173886 BFGS: 23 13:50:58 -85.486316 1.130114 BFGS: 24 13:50:58 -86.202984 1.087099 BFGS: 25 13:50:58 -86.892780 1.032789 BFGS: 26 13:50:58 -87.546618 0.960704 BFGS: 27 13:50:58 -88.150666 0.868289 BFGS: 28 13:50:58 -88.692027 0.765761 BFGS: 29 13:50:58 -89.149545 0.600306 BFGS: 30 13:50:58 -89.472062 0.649229 BFGS: 31 13:50:58 -89.643521 0.690648 BFGS: 32 13:50:58 -89.677475 0.734615 BFGS: 33 13:50:58 -89.700172 0.717710 BFGS: 34 13:50:58 -89.804578 0.647320 BFGS: 35 13:50:58 -89.900097 0.582163 BFGS: 36 13:50:58 -89.986817 0.522317 BFGS: 37 13:50:58 -90.065494 0.468574 BFGS: 38 13:50:58 -90.137216 0.421946 BFGS: 39 13:50:58 -90.203206 0.383432 BFGS: 40 13:50:58 -90.264895 0.354014 BFGS: 41 13:50:58 -90.323974 0.334657 BFGS: 42 13:50:58 -90.382407 0.326674 BFGS: 43 13:50:58 -90.442429 0.331773 BFGS: 44 13:50:58 -90.507090 0.350879 BFGS: 45 13:50:58 -90.579930 0.385633 BFGS: 46 13:50:58 -90.663843 0.423984 BFGS: 47 13:50:58 -90.754189 0.459467 BFGS: 48 13:50:58 -90.851234 0.498619 BFGS: 49 13:50:58 -90.957838 0.543696 BFGS: 50 13:50:58 -91.076037 0.594771 BFGS: 51 13:50:58 -91.207413 0.650992 BFGS: 52 13:50:58 -91.353150 0.711058 BFGS: 53 13:50:58 -91.510902 0.744326 BFGS: 54 13:50:58 -91.658792 0.756721 BFGS: 55 13:50:58 -91.800419 0.766887 BFGS: 56 13:50:58 -91.942216 0.780433 BFGS: 57 13:50:58 -92.088358 0.800876 BFGS: 58 13:50:58 -92.242533 0.830340 BFGS: 59 13:50:58 -92.408207 0.870140 BFGS: 60 13:50:58 -92.589015 0.922018 BFGS: 61 13:50:58 -92.789457 0.986755 BFGS: 62 13:50:58 -93.015463 1.076028 BFGS: 63 13:50:58 -93.276579 1.190362 BFGS: 64 13:50:58 -93.582879 1.329438 BFGS: 65 13:50:58 -93.944787 1.493364 BFGS: 66 13:50:58 -94.372991 1.681612 BFGS: 67 13:50:58 -94.878224 1.893574 BFGS: 68 13:50:58 -95.594037 3.131669 BFGS: 69 13:50:58 -96.599971 5.403083 BFGS: 70 13:50:58 -97.606024 5.846251 BFGS: 71 13:50:58 -100.281836 4.959956 BFGS: 72 13:50:58 -104.870449 5.497038 BFGS: 73 13:50:58 -109.975359 5.960884 BFGS: 74 13:50:58 -115.490590 6.350734 BFGS: 75 13:50:58 -121.208490 6.703005 BFGS: 76 13:50:59 -127.166642 6.951494 BFGS: 77 13:50:59 -133.307301 6.766239 BFGS: 78 13:50:59 -139.492045 6.579347 BFGS: 79 13:50:59 -145.475980 6.315588 BFGS: 80 13:50:59 -151.127127 5.959129 BFGS: 81 13:50:59 -156.415358 5.635713 BFGS: 82 13:50:59 -161.321083 5.339205 BFGS: 83 13:50:59 -163.204693 32.425223 BFGS: 84 13:50:59 -162.068137 7.889355 BFGS: 85 13:50:59 -163.013880 8.141618 BFGS: 86 13:50:59 -163.949365 8.363320 BFGS: 87 13:50:59 -164.877048 8.566532 BFGS: 88 13:50:59 -165.798519 8.758812 BFGS: 89 13:50:59 -166.714906 8.943848 BFGS: 90 13:50:59 -167.627196 9.120569 BFGS: 91 13:50:59 -168.536931 9.276512 BFGS: 92 13:50:59 -169.447083 9.360570 BFGS: 93 13:50:59 -170.365198 9.147927 BFGS: 94 13:50:59 -171.315965 7.416168 BFGS: 95 13:50:59 -172.067543 11.603526 BFGS: 96 13:50:59 -172.953395 13.017242 BFGS: 97 13:50:59 -173.837167 14.337957 BFGS: 98 13:50:59 -174.736046 13.047079 BFGS: 99 13:50:59 -175.317837 168.756645 BFGS: 100 13:50:59 -174.091024 9.739545 BFGS: 101 13:50:59 -176.574826 5.181315 BFGS: 102 13:50:59 -175.481416 6.204414 BFGS: 103 13:50:59 -175.776019 4.223510 BFGS: 104 13:50:59 -176.925009 52.852912 BFGS: 105 13:50:59 -177.947693 32.039844 BFGS: 106 13:50:59 -178.373798 12.442041 BFGS: 107 13:50:59 -178.711868 8.824232 BFGS: 108 13:50:59 -179.049255 7.256777 BFGS: 109 13:50:59 -179.387569 6.375904 BFGS: 110 13:50:59 -179.726282 5.752448 BFGS: 111 13:50:59 -180.066100 5.302629 BFGS: 112 13:50:59 -180.407559 4.971886 BFGS: 113 13:50:59 -180.751101 4.724009 BFGS: 114 13:50:59 -181.097111 4.534557 BFGS: 115 13:50:59 -181.445934 4.386806 BFGS: 116 13:50:59 -181.797880 4.269232 BFGS: 117 13:50:59 -182.153253 4.173784 BFGS: 118 13:50:59 -182.512346 4.165580 BFGS: 119 13:50:59 -182.875436 4.187663 BFGS: 120 13:50:59 -183.242777 4.210742 BFGS: 121 13:50:59 -183.614621 4.234791 BFGS: 122 13:50:59 -183.991217 4.259790 BFGS: 123 13:50:59 -184.372801 4.285687 BFGS: 124 13:50:59 -184.759605 4.314694 BFGS: 125 13:50:59 -185.151859 4.345426 BFGS: 126 13:50:59 -185.549792 4.377401 BFGS: 127 13:50:59 -185.953622 4.410595 BFGS: 128 13:50:59 -186.363568 4.444991 BFGS: 129 13:50:59 -186.779846 4.480558 BFGS: 130 13:50:59 -187.202669 4.517265 BFGS: 131 13:50:59 -187.632244 4.555090 BFGS: 132 13:50:59 -188.068777 4.594010 BFGS: 133 13:50:59 -188.512472 4.633994 BFGS: 134 13:50:59 -188.963525 4.674999 BFGS: 135 13:50:59 -189.422129 4.716994 BFGS: 136 13:50:59 -189.888471 4.759944 BFGS: 137 13:50:59 -190.362731 4.803814 BFGS: 138 13:50:59 -190.845084 4.848565 BFGS: 139 13:50:59 -191.335698 4.894137 BFGS: 140 13:50:59 -191.834732 4.940479 BFGS: 141 13:50:59 -192.342333 4.987542 BFGS: 142 13:50:59 -192.858643 5.035276 BFGS: 143 13:50:59 -193.383791 5.083628 BFGS: 144 13:50:59 -193.917899 5.132542 BFGS: 145 13:50:59 -194.461070 5.181900 BFGS: 146 13:50:59 -195.013287 5.231308 BFGS: 147 13:50:59 -195.574497 5.280604 BFGS: 148 13:50:59 -196.144649 5.329687 BFGS: 149 13:50:59 -196.723688 5.378463 BFGS: 150 13:50:59 -197.311534 5.426741 BFGS: 151 13:50:59 -197.908107 5.474395 BFGS: 152 13:50:59 -198.513350 5.521334 BFGS: 153 13:50:59 -199.127229 5.567464 BFGS: 154 13:50:59 -199.749728 5.612683 BFGS: 155 13:50:59 -200.380875 5.656885 BFGS: 156 13:50:59 -201.020727 5.699822 BFGS: 157 13:50:59 -201.669503 5.741342 BFGS: 158 13:51:00 -202.327816 5.781349 BFGS: 159 13:51:00 -203.000127 5.819954 BFGS: 160 13:51:00 -203.684325 5.856826 BFGS: 161 13:51:00 -204.380166 5.891743 BFGS: 162 13:51:00 -205.087667 5.922910 BFGS: 163 13:51:00 -205.806497 5.946582 BFGS: 164 13:51:00 -206.535962 5.961885 BFGS: 165 13:51:00 -207.269649 5.967921 BFGS: 166 13:51:00 -207.988121 5.964098 BFGS: 167 13:51:00 -208.690202 5.950444 BFGS: 168 13:51:00 -209.374819 5.926891 BFGS: 169 13:51:00 -210.040918 5.892002 BFGS: 170 13:51:00 -210.687438 5.845398 BFGS: 171 13:51:00 -211.313402 5.787160 BFGS: 172 13:51:00 -211.917919 5.717343 BFGS: 173 13:51:00 -212.500179 5.636009 BFGS: 174 13:51:00 -213.059461 5.543386 BFGS: 175 13:51:00 -213.595143 5.439635 BFGS: 176 13:51:00 -214.106679 5.486480 BFGS: 177 13:51:00 -214.593561 5.657897 BFGS: 178 13:51:00 -215.056534 5.788608 BFGS: 179 13:51:00 -215.499348 5.906051 BFGS: 180 13:51:00 -215.921330 6.027208 BFGS: 181 13:51:00 -216.321202 6.152043 BFGS: 182 13:51:00 -216.697724 6.280492 BFGS: 183 13:51:00 -217.049716 6.412530 BFGS: 184 13:51:00 -217.376069 6.548123 BFGS: 185 13:51:00 -217.675767 6.687219 BFGS: 186 13:51:00 -217.947905 6.829747 BFGS: 187 13:51:00 -218.191728 6.975607 BFGS: 188 13:51:00 -218.406665 7.124660 BFGS: 189 13:51:00 -218.592381 7.276715 BFGS: 190 13:51:00 -218.748870 7.431503 BFGS: 191 13:51:00 -218.876607 7.588649 BFGS: 192 13:51:00 -218.976802 7.747708 BFGS: 193 13:51:00 -219.055712 7.811006 BFGS: 194 13:51:00 -219.124376 7.824892 BFGS: 195 13:51:00 -219.183084 7.836028 BFGS: 196 13:51:00 -219.233265 7.846440 BFGS: 197 13:51:00 -219.277374 7.856174 BFGS: 198 13:51:00 -219.319308 7.865328 BFGS: 199 13:51:00 -219.364898 7.872026 BFGS: 200 13:51:00 -219.421317 7.874270 BFGS: 201 13:51:01 -219.475469 7.872975 BFGS: 202 13:51:01 -219.529427 7.869497 BFGS: 203 13:51:01 -219.583416 7.864494 BFGS: 204 13:51:01 -219.636302 7.858269 BFGS: 205 13:51:01 -219.686574 7.850975 BFGS: 206 13:51:01 -219.732742 7.842702 BFGS: 207 13:51:01 -219.773563 7.833507 BFGS: 208 13:51:01 -219.808150 7.823431 BFGS: 209 13:51:01 -219.836005 7.812496 BFGS: 210 13:51:01 -219.857033 7.800701 BFGS: 211 13:51:01 -219.871583 7.788003 BFGS: 212 13:51:01 -219.878295 7.728775 BFGS: 213 13:51:01 -219.880834 7.734280 BFGS: 214 13:51:01 -219.904226 7.767156 BFGS: 215 13:51:01 -219.919732 7.765335 BFGS: 216 13:51:01 -219.955547 7.758696 BFGS: 217 13:51:02 -220.005254 7.752280 BFGS: 218 13:51:02 -220.077371 7.744067 BFGS: 219 13:51:02 -220.178515 7.732871 BFGS: 220 13:51:02 -220.314493 7.717886 BFGS: 221 13:51:02 -220.490081 7.659566 BFGS: 222 13:51:02 -220.692168 7.558140 BFGS: 223 13:51:02 -220.916441 7.483457 BFGS: 224 13:51:02 -221.195454 7.400408 BFGS: 225 13:51:02 -221.539477 7.304530 BFGS: 226 13:51:02 -221.958377 7.193156 BFGS: 227 13:51:02 -222.464562 7.062965 BFGS: 228 13:51:02 -223.074801 6.909317 BFGS: 229 13:51:02 -223.813056 6.725029 BFGS: 230 13:51:02 -224.712694 6.491124 BFGS: 231 13:51:02 -225.720807 6.233695 BFGS: 232 13:51:02 -226.964958 5.909039 BFGS: 233 13:51:02 -228.669322 5.951571 BFGS: 234 13:51:02 -228.101027 5.142497 BFGS: 235 13:51:02 -228.605060 5.013852 BFGS: 236 13:51:02 -229.084397 5.406982 BFGS: 237 13:51:02 -229.379580 6.108105 BFGS: 238 13:51:02 -229.536453 5.447387 BFGS: 239 13:51:02 -229.732849 5.449665 BFGS: 240 13:51:02 -229.869146 5.357982 BFGS: 241 13:51:03 -229.977890 5.288931 BFGS: 242 13:51:03 -230.057741 5.239128 BFGS: 243 13:51:03 -230.107172 5.207135 BFGS: 244 13:51:03 -230.124309 5.198761 BFGS: 245 13:51:03 -230.126456 5.219759 BFGS: 246 13:51:03 -230.142858 5.492248 BFGS: 247 13:51:03 -230.144693 5.537078 BFGS: 248 13:51:03 -230.147143 5.570905 BFGS: 249 13:51:03 -230.152157 5.603947 BFGS: 250 13:51:03 -230.165706 5.643029 BFGS: 251 13:51:03 -230.198677 5.713350 BFGS: 252 13:51:03 -230.255189 5.680088 BFGS: 253 13:51:03 -230.362208 9.513055 BFGS: 254 13:51:03 -230.146794 6.139134 BFGS: 255 13:51:03 -230.340823 5.273385 BFGS: 256 13:51:03 -230.464872 6.178579 BFGS: 257 13:51:03 -230.527018 6.463414 BFGS: 258 13:51:03 -230.484081 5.651290 BFGS: 259 13:51:03 -230.538518 5.952004 BFGS: 260 13:51:03 -228.660767 6.355864 BFGS: 261 13:51:03 -229.694651 5.922520 BFGS: 262 13:51:03 -229.808093 5.824438 BFGS: 263 13:51:03 -230.495732 5.437825 BFGS: 264 13:51:03 -230.262645 5.611342 BFGS: 265 13:51:03 -230.464767 5.616313 BFGS: 266 13:51:03 -229.302418 6.081925 BFGS: 267 13:51:03 -230.026932 5.754975 BFGS: 268 13:51:03 -229.735400 5.850173 BFGS: 269 13:51:03 -230.464544 5.624293 BFGS: 270 13:51:03 -229.328965 6.065641 BFGS: 271 13:51:04 -230.039547 5.741579 BFGS: 272 13:51:04 -229.730199 5.847176 BFGS: 273 13:51:04 -230.455639 5.613673 BFGS: 274 13:51:04 -229.330833 6.060178 BFGS: 275 13:51:04 -230.046634 5.731500 BFGS: 276 13:51:04 -229.710375 5.850992 BFGS: 277 13:51:04 -230.443141 5.601108 BFGS: 278 13:51:04 -229.325800 6.058114 BFGS: 279 13:51:04 -230.052682 5.722487 BFGS: 280 13:51:04 -229.687125 5.856496 BFGS: 281 13:51:04 -230.429660 5.591078 BFGS: 282 13:51:04 -229.317535 6.057840 BFGS: 283 13:51:04 -230.057680 5.714476 BFGS: 284 13:51:04 -229.662859 5.862590 BFGS: 285 13:51:04 -230.416249 5.583649 BFGS: 286 13:51:04 -229.306957 6.058916 BFGS: 287 13:51:04 -230.061455 5.707503 BFGS: 288 13:51:04 -229.638532 5.868838 BFGS: 289 13:51:04 -230.403405 5.578218 BFGS: 290 13:51:04 -229.294424 6.061152 BFGS: 291 13:51:04 -230.063930 5.701573 BFGS: 292 13:51:04 -229.614591 5.875040 BFGS: 293 13:51:04 -230.391361 5.574204 BFGS: 294 13:51:04 -229.280133 6.064431 BFGS: 295 13:51:04 -230.065106 5.696657 BFGS: 296 13:51:04 -229.591227 5.881104 BFGS: 297 13:51:04 -230.380195 5.571164 BFGS: 298 13:51:04 -229.264231 6.068662 BFGS: 299 13:51:04 -230.065037 5.692704 BFGS: 300 13:51:04 -229.568499 5.887005 BFGS: 301 13:51:04 -230.369908 5.568783 BFGS: 302 13:51:04 -229.246845 6.073768 BFGS: 303 13:51:05 -230.063803 5.689649 BFGS: 304 13:51:05 -229.546388 5.892744 BFGS: 305 13:51:05 -230.360450 5.566849 BFGS: 306 13:51:05 -229.228093 6.079676 BFGS: 307 13:51:05 -230.061502 5.687420 BFGS: 308 13:51:05 -229.524839 5.898344 BFGS: 309 13:51:05 -230.351752 5.565219 BFGS: 310 13:51:05 -229.208087 6.086318 BFGS: 311 13:51:05 -230.058235 5.685945 BFGS: 312 13:51:05 -229.503777 5.903832 BFGS: 313 13:51:05 -230.343731 5.563797 BFGS: 314 13:51:05 -229.186932 6.093633 BFGS: 315 13:51:05 -230.054102 5.685149 BFGS: 316 13:51:05 -229.483121 5.909241 BFGS: 317 13:51:05 -230.336306 5.562525 BFGS: 318 13:51:05 -229.164726 6.101563 BFGS: 319 13:51:05 -230.049199 5.684965 BFGS: 320 13:51:05 -229.462789 5.914599 BFGS: 321 13:51:05 -230.329396 5.561361 BFGS: 322 13:51:05 -229.141555 6.110056 BFGS: 323 13:51:05 -230.043613 5.685327 BFGS: 324 13:51:05 -229.442703 5.919937 BFGS: 325 13:51:05 -230.322925 5.560283 BFGS: 326 13:51:05 -229.117498 6.119064 BFGS: 327 13:51:05 -230.037425 5.686176 BFGS: 328 13:51:05 -229.422792 5.925279 BFGS: 329 13:51:05 -230.316826 5.559276 BFGS: 330 13:51:05 -229.092625 6.128547 BFGS: 331 13:51:05 -230.030705 5.687459 BFGS: 332 13:51:05 -229.402990 5.930650 BFGS: 333 13:51:05 -230.311037 5.558332 BFGS: 334 13:51:05 -229.066997 6.138467 BFGS: 335 13:51:06 -230.023518 5.689127 BFGS: 336 13:51:06 -229.383240 5.936069 BFGS: 337 13:51:06 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BFGS: 737 13:51:17 -230.365777 5.292657 BFGS: 738 13:51:17 -230.245344 5.533748 BFGS: 739 13:51:17 -230.525274 5.589704 BFGS: 740 13:51:17 -230.075165 5.366575 BFGS: 741 13:51:17 -230.359614 5.295868 BFGS: 742 13:51:17 -230.242093 5.534263 BFGS: 743 13:51:17 -230.526882 5.585984 BFGS: 744 13:51:17 -230.063990 5.372502 BFGS: 745 13:51:17 -230.353389 5.299051 BFGS: 746 13:51:17 -230.238921 5.534789 BFGS: 747 13:51:17 -230.528554 5.581158 BFGS: 748 13:51:17 -230.052752 5.378375 BFGS: 749 13:51:17 -230.347104 5.302205 BFGS: 750 13:51:17 -230.235819 5.535327 BFGS: 751 13:51:17 -230.530286 5.574904 BFGS: 752 13:51:17 -230.041450 5.384194 BFGS: 753 13:51:17 -230.340764 5.305328 BFGS: 754 13:51:17 -230.232776 5.535879 BFGS: 755 13:51:17 -230.532068 5.566822 BFGS: 756 13:51:17 -230.030082 5.389962 BFGS: 757 13:51:18 -230.334378 5.308418 BFGS: 758 13:51:18 -230.229777 5.536451 BFGS: 759 13:51:18 -230.533891 5.556443 BFGS: 760 13:51:18 -230.018654 5.395679 BFGS: 761 13:51:18 -230.327960 5.311470 BFGS: 762 13:51:18 -230.226801 5.537053 BFGS: 763 13:51:18 -230.535737 5.543239 BFGS: 764 13:51:18 -230.007173 5.401343 BFGS: 765 13:51:18 -230.321528 5.314479 BFGS: 766 13:51:18 -230.223817 5.537698 BFGS: 767 13:51:18 -230.537584 5.526695 BFGS: 768 13:51:18 -229.995652 5.406951 BFGS: 769 13:51:18 -230.315112 5.317434 BFGS: 770 13:51:18 -230.220786 5.538405 BFGS: 771 13:51:18 -230.539397 5.506443 BFGS: 772 13:51:18 -229.984117 5.412493 BFGS: 773 13:51:18 -230.308753 5.320324 BFGS: 774 13:51:18 -230.217654 5.539198 BFGS: 775 13:51:18 -230.541134 5.482499 BFGS: 776 13:51:18 -229.972602 5.417960 BFGS: 777 13:51:18 -230.302500 5.323133 BFGS: 778 13:51:18 -230.214358 5.540109 BFGS: 779 13:51:18 -230.542741 5.455570 BFGS: 780 13:51:18 -229.961157 5.423335 BFGS: 781 13:51:18 -230.296409 5.325847 BFGS: 782 13:51:18 -230.210831 5.541165 BFGS: 783 13:51:18 -230.544163 5.427298 BFGS: 784 13:51:18 -229.949841 5.428603 BFGS: 785 13:51:18 -230.290529 5.328453 BFGS: 786 13:51:18 -230.207017 5.542392 BFGS: 787 13:51:18 -230.545350 5.400133 BFGS: 788 13:51:18 -229.938710 5.433747 BFGS: 789 13:51:18 -230.284889 5.330946 BFGS: 790 13:51:18 -230.202888 5.543798 BFGS: 791 13:51:18 -230.546278 5.376649 BFGS: 792 13:51:18 -229.927804 5.438762 BFGS: 793 13:51:18 -230.279485 5.333329 BFGS: 794 13:51:18 -230.198455 5.545372 BFGS: 795 13:51:18 -230.546953 5.358556 BFGS: 796 13:51:18 -229.917129 5.443652 BFGS: 797 13:51:18 -230.274286 5.335619 BFGS: 798 13:51:18 -230.193766 5.547085 BFGS: 799 13:51:18 -230.547414 5.346125 BFGS: 800 13:51:18 -229.906659 5.448434 BFGS: 801 13:51:18 -230.269247 5.337832 BFGS: 802 13:51:18 -230.188882 5.548903 BFGS: 803 13:51:18 -230.547709 5.338476 BFGS: 804 13:51:18 -229.896350 5.453128 BFGS: 805 13:51:18 -230.264321 5.339986 BFGS: 806 13:51:18 -230.183861 5.550794 BFGS: 807 13:51:18 -230.547887 5.334288 BFGS: 808 13:51:18 -229.886153 5.457755 BFGS: 809 13:51:18 -230.259475 5.342096 BFGS: 810 13:51:18 -230.178748 5.552734 BFGS: 811 13:51:18 -230.547982 5.332374 BFGS: 812 13:51:18 -229.876034 5.462330 BFGS: 813 13:51:18 -230.254685 5.344170 BFGS: 814 13:51:18 -230.173570 5.554709 BFGS: 815 13:51:18 -230.548019 5.331884 BFGS: 816 13:51:18 -229.865967 5.466865 BFGS: 817 13:51:18 -230.249939 5.346215 BFGS: 818 13:51:18 -230.168343 5.556711 BFGS: 819 13:51:18 -230.548011 5.332282 BFGS: 820 13:51:18 -229.855936 5.471366 BFGS: 821 13:51:18 -230.245228 5.348234 BFGS: 822 13:51:18 -230.163076 5.558734 BFGS: 823 13:51:18 -230.547966 5.333249 BFGS: 824 13:51:18 -229.845934 5.475838 BFGS: 825 13:51:18 -230.240548 5.350232 BFGS: 826 13:51:18 -230.157773 5.560776 BFGS: 827 13:51:18 -230.547887 5.334605 BFGS: 828 13:51:18 -229.835955 5.480284 BFGS: 829 13:51:18 -230.235898 5.352209 BFGS: 830 13:51:18 -230.152435 5.562838 BFGS: 831 13:51:18 -230.547777 5.336242 BFGS: 832 13:51:18 -229.825996 5.484706 BFGS: 833 13:51:18 -230.231276 5.354167 BFGS: 834 13:51:18 -230.147063 5.564919 BFGS: 835 13:51:18 -230.547637 5.338098 BFGS: 836 13:51:18 -229.816055 5.489105 BFGS: 837 13:51:18 -230.226682 5.356107 BFGS: 838 13:51:18 -230.141655 5.567019 BFGS: 839 13:51:18 -230.547466 5.340130 BFGS: 840 13:51:18 -229.806133 5.493482 BFGS: 841 13:51:18 -230.222116 5.358030 BFGS: 842 13:51:18 -230.136211 5.569140 BFGS: 843 13:51:19 -230.547263 5.342307 BFGS: 844 13:51:19 -229.796227 5.497839 BFGS: 845 13:51:19 -230.217579 5.359937 BFGS: 846 13:51:19 -230.130730 5.571282 BFGS: 847 13:51:19 -230.547030 5.344607 BFGS: 848 13:51:19 -229.786339 5.502176 BFGS: 849 13:51:19 -230.213071 5.361827 BFGS: 850 13:51:19 -230.125210 5.573445 BFGS: 851 13:51:19 -230.546764 5.347009 BFGS: 852 13:51:19 -229.776469 5.506494 BFGS: 853 13:51:19 -230.208592 5.363702 BFGS: 854 13:51:19 -230.119649 5.575631 BFGS: 855 13:51:19 -230.546465 5.349494 BFGS: 856 13:51:19 -229.766615 5.510793 BFGS: 857 13:51:19 -230.204144 5.365562 BFGS: 858 13:51:19 -230.114046 5.577840 BFGS: 859 13:51:19 -230.546132 5.352045 BFGS: 860 13:51:19 -229.756780 5.515074 BFGS: 861 13:51:19 -230.199727 5.367406 BFGS: 862 13:51:19 -230.108399 5.580074 BFGS: 863 13:51:19 -230.545764 5.354646 BFGS: 864 13:51:19 -229.746963 5.519337 BFGS: 865 13:51:19 -230.195342 5.369235 BFGS: 866 13:51:19 -230.102706 5.582334 BFGS: 867 13:51:19 -230.545360 5.357281 BFGS: 868 13:51:19 -229.737165 5.523583 BFGS: 869 13:51:19 -230.190991 5.371050 BFGS: 870 13:51:19 -230.096966 5.584620 BFGS: 871 13:51:19 -230.544918 5.359935 BFGS: 872 13:51:19 -229.727387 5.527810 BFGS: 873 13:51:19 -230.186675 5.372848 BFGS: 874 13:51:19 -230.091176 5.586934 BFGS: 875 13:51:19 -230.544438 5.362592 BFGS: 876 13:51:19 -229.717629 5.532020 BFGS: 877 13:51:19 -230.182394 5.374632 BFGS: 878 13:51:19 -230.085334 5.589277 BFGS: 879 13:51:19 -230.543919 5.365237 BFGS: 880 13:51:19 -229.707893 5.536212 BFGS: 881 13:51:19 -230.178151 5.376399 BFGS: 882 13:51:19 -230.079439 5.591650 BFGS: 883 13:51:19 -230.543357 5.367855 BFGS: 884 13:51:19 -229.698180 5.540387 BFGS: 885 13:51:19 -230.173946 5.378151 BFGS: 886 13:51:19 -230.073487 5.594055 BFGS: 887 13:51:19 -230.542753 5.370430 BFGS: 888 13:51:19 -229.688490 5.544544 BFGS: 889 13:51:19 -230.169782 5.379886 BFGS: 890 13:51:19 -230.067477 5.596492 BFGS: 891 13:51:19 -230.542104 5.372948 BFGS: 892 13:51:19 -229.678825 5.548683 BFGS: 893 13:51:19 -230.165660 5.381604 BFGS: 894 13:51:19 -230.061406 5.598962 BFGS: 895 13:51:19 -230.541409 5.375394 BFGS: 896 13:51:19 -229.669186 5.552803 BFGS: 897 13:51:19 -230.161582 5.383305 BFGS: 898 13:51:19 -230.055272 5.601468 BFGS: 899 13:51:19 -230.540667 5.377753 BFGS: 900 13:51:19 -229.659575 5.556905 BFGS: 901 13:51:19 -230.157549 5.384987 BFGS: 902 13:51:19 -230.049073 5.604011 BFGS: 903 13:51:19 -230.539875 5.380010 BFGS: 904 13:51:19 -229.649992 5.560988 BFGS: 905 13:51:19 -230.153563 5.386651 BFGS: 906 13:51:19 -230.042806 5.606591 BFGS: 907 13:51:19 -230.539032 5.382153 BFGS: 908 13:51:19 -229.640440 5.565052 BFGS: 909 13:51:19 -230.149625 5.388295 BFGS: 910 13:51:19 -230.036468 5.609210 BFGS: 911 13:51:19 -230.538136 5.384168 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-230.497826 5.387574 BFGS: 1012 13:51:21 -229.402154 5.664330 BFGS: 1013 13:51:21 -230.064537 5.423554 BFGS: 1014 13:51:21 -229.844369 5.692565 BFGS: 1015 13:51:21 -230.495675 5.386737 BFGS: 1016 13:51:21 -229.393104 5.668010 BFGS: 1017 13:51:21 -230.061686 5.424685 BFGS: 1018 13:51:21 -229.836086 5.696275 BFGS: 1019 13:51:21 -230.493506 5.385915 BFGS: 1020 13:51:21 -229.384031 5.671693 BFGS: 1021 13:51:21 -230.058837 5.425808 BFGS: 1022 13:51:21 -229.827759 5.700009 BFGS: 1023 13:51:21 -230.491322 5.385112 BFGS: 1024 13:51:21 -229.374930 5.675379 BFGS: 1025 13:51:21 -230.055988 5.426925 BFGS: 1026 13:51:21 -229.819393 5.703766 BFGS: 1027 13:51:21 -230.489126 5.384332 BFGS: 1028 13:51:21 -229.365799 5.679071 BFGS: 1029 13:51:21 -230.053137 5.428036 BFGS: 1030 13:51:21 -229.810988 5.707544 BFGS: 1031 13:51:21 -230.486919 5.383578 BFGS: 1032 13:51:21 -229.356636 5.682769 BFGS: 1033 13:51:21 -230.050280 5.429144 BFGS: 1034 13:51:21 -229.802546 5.711344 BFGS: 1035 13:51:21 -230.484704 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5.602377 BFGS: 8336 13:53:03 -226.759377 6.488132 BFGS: 8337 13:53:03 -229.364655 5.699554 BFGS: 8338 13:53:03 -227.217457 6.650871 BFGS: 8339 13:53:03 -229.815397 5.602404 BFGS: 8340 13:53:03 -226.759345 6.488159 BFGS: 8341 13:53:03 -229.364647 5.699580 BFGS: 8342 13:53:03 -227.217420 6.650910 BFGS: 8343 13:53:03 -229.815381 5.602430 BFGS: 8344 13:53:03 -226.759312 6.488187 BFGS: 8345 13:53:03 -229.364639 5.699606 BFGS: 8346 13:53:03 -227.217384 6.650948 BFGS: 8347 13:53:03 -229.815365 5.602457 BFGS: 8348 13:53:03 -226.759280 6.488214 BFGS: 8349 13:53:03 -229.364631 5.699631 BFGS: 8350 13:53:03 -227.217347 6.650986 BFGS: 8351 13:53:04 -229.815349 5.602484 BFGS: 8352 13:53:04 -226.759248 6.488241 BFGS: 8353 13:53:04 -229.364622 5.699657 BFGS: 8354 13:53:04 -227.217310 6.651024 BFGS: 8355 13:53:04 -229.815333 5.602511 BFGS: 8356 13:53:04 -226.759215 6.488268 BFGS: 8357 13:53:04 -229.364614 5.699682 BFGS: 8358 13:53:04 -227.217273 6.651063 BFGS: 8359 13:53:04 -229.815317 5.602537 BFGS: 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-227.215720 6.652696 BFGS: 8531 13:53:06 -229.814658 5.603673 BFGS: 8532 13:53:06 -226.757785 6.489464 BFGS: 8533 13:53:06 -229.364244 5.700802 BFGS: 8534 13:53:06 -227.215684 6.652734 BFGS: 8535 13:53:06 -229.814643 5.603699 BFGS: 8536 13:53:06 -226.757753 6.489491 BFGS: 8537 13:53:06 -229.364235 5.700827 BFGS: 8538 13:53:06 -227.215649 6.652772 BFGS: 8539 13:53:06 -229.814628 5.603725 BFGS: 8540 13:53:06 -226.757720 6.489518 BFGS: 8541 13:53:06 -229.364226 5.700853 BFGS: 8542 13:53:06 -227.215613 6.652809 BFGS: 8543 13:53:06 -229.814613 5.603751 BFGS: 8544 13:53:06 -226.757687 6.489546 BFGS: 8545 13:53:06 -229.364218 5.700878 BFGS: 8546 13:53:06 -227.215578 6.652847 BFGS: 8547 13:53:06 -229.814599 5.603777 BFGS: 8548 13:53:06 -226.757655 6.489573 BFGS: 8549 13:53:06 -229.364209 5.700903 BFGS: 8550 13:53:06 -227.215543 6.652885 BFGS: 8551 13:53:06 -229.814584 5.603803 BFGS: 8552 13:53:06 -226.757622 6.489600 BFGS: 8553 13:53:06 -229.364200 5.700928 BFGS: 8554 13:53:06 -227.215507 6.652922 BFGS: 8555 13:53:06 -229.814569 5.603829 BFGS: 8556 13:53:06 -226.757589 6.489627 BFGS: 8557 13:53:06 -229.364191 5.700954 BFGS: 8558 13:53:06 -227.215472 6.652960 BFGS: 8559 13:53:06 -229.814555 5.603855 BFGS: 8560 13:53:06 -226.757557 6.489654 BFGS: 8561 13:53:06 -229.364182 5.700979 BFGS: 8562 13:53:06 -227.215437 6.652998 BFGS: 8563 13:53:06 -229.814540 5.603881 BFGS: 8564 13:53:06 -226.757524 6.489681 BFGS: 8565 13:53:06 -229.364173 5.701004 BFGS: 8566 13:53:06 -227.215401 6.653035 BFGS: 8567 13:53:06 -229.814525 5.603907 BFGS: 8568 13:53:06 -226.757491 6.489708 BFGS: 8569 13:53:06 -229.364165 5.701029 BFGS: 8570 13:53:06 -227.215366 6.653073 BFGS: 8571 13:53:06 -229.814511 5.603933 BFGS: 8572 13:53:06 -226.757459 6.489736 BFGS: 8573 13:53:06 -229.364156 5.701055 BFGS: 8574 13:53:06 -227.215331 6.653111 BFGS: 8575 13:53:07 -229.814496 5.603959 BFGS: 8576 13:53:07 -226.757426 6.489763 BFGS: 8577 13:53:07 -229.364147 5.701080 BFGS: 8578 13:53:07 -227.215296 6.653148 BFGS: 8579 13:53:07 -229.814482 5.603985 BFGS: 8580 13:53:07 -226.757393 6.489790 BFGS: 8581 13:53:07 -229.364138 5.701105 BFGS: 8582 13:53:07 -227.215260 6.653186 BFGS: 8583 13:53:07 -229.814467 5.604011 BFGS: 8584 13:53:07 -226.757361 6.489817 BFGS: 8585 13:53:07 -229.364129 5.701130 BFGS: 8586 13:53:07 -227.215225 6.653223 BFGS: 8587 13:53:07 -229.814453 5.604037 BFGS: 8588 13:53:07 -226.757328 6.489844 BFGS: 8589 13:53:07 -229.364120 5.701155 BFGS: 8590 13:53:07 -227.215190 6.653261 BFGS: 8591 13:53:07 -229.814438 5.604063 BFGS: 8592 13:53:07 -226.757295 6.489871 BFGS: 8593 13:53:07 -229.364111 5.701180 BFGS: 8594 13:53:07 -227.215155 6.653298 BFGS: 8595 13:53:07 -229.814424 5.604089 BFGS: 8596 13:53:07 -226.757263 6.489898 BFGS: 8597 13:53:07 -229.364102 5.701206 BFGS: 8598 13:53:07 -227.215120 6.653336 BFGS: 8599 13:53:07 -229.814409 5.604114 BFGS: 8600 13:53:07 -226.757230 6.489925 BFGS: 8601 13:53:07 -229.364093 5.701231 BFGS: 8602 13:53:07 -227.215085 6.653373 BFGS: 8603 13:53:07 -229.814395 5.604140 BFGS: 8604 13:53:07 -226.757197 6.489953 BFGS: 8605 13:53:07 -229.364084 5.701256 BFGS: 8606 13:53:07 -227.215050 6.653411 BFGS: 8607 13:53:07 -229.814380 5.604166 BFGS: 8608 13:53:07 -226.757164 6.489980 BFGS: 8609 13:53:07 -229.364075 5.701281 BFGS: 8610 13:53:07 -227.215015 6.653448 BFGS: 8611 13:53:07 -229.814366 5.604192 BFGS: 8612 13:53:07 -226.757132 6.490007 BFGS: 8613 13:53:07 -229.364066 5.701306 BFGS: 8614 13:53:07 -227.214980 6.653486 BFGS: 8615 13:53:07 -229.814352 5.604218 BFGS: 8616 13:53:07 -226.757099 6.490034 BFGS: 8617 13:53:07 -229.364057 5.701331 BFGS: 8618 13:53:07 -227.214945 6.653523 BFGS: 8619 13:53:07 -229.814337 5.604244 BFGS: 8620 13:53:07 -226.757066 6.490061 BFGS: 8621 13:53:07 -229.364048 5.701356 BFGS: 8622 13:53:07 -227.214910 6.653561 BFGS: 8623 13:53:07 -229.814323 5.604269 BFGS: 8624 13:53:07 -226.757033 6.490088 BFGS: 8625 13:53:07 -229.364039 5.701381 BFGS: 8626 13:53:07 -227.214875 6.653598 BFGS: 8627 13:53:07 -229.814309 5.604295 BFGS: 8628 13:53:07 -226.757001 6.490115 BFGS: 8629 13:53:07 -229.364030 5.701406 BFGS: 8630 13:53:07 -227.214840 6.653636 BFGS: 8631 13:53:07 -229.814295 5.604321 BFGS: 8632 13:53:07 -226.756968 6.490142 BFGS: 8633 13:53:07 -229.364021 5.701432 BFGS: 8634 13:53:07 -227.214806 6.653673 BFGS: 8635 13:53:07 -229.814280 5.604347 BFGS: 8636 13:53:07 -226.756935 6.490169 BFGS: 8637 13:53:07 -229.364012 5.701457 BFGS: 8638 13:53:07 -227.214771 6.653710 BFGS: 8639 13:53:07 -229.814266 5.604372 BFGS: 8640 13:53:07 -226.756902 6.490197 BFGS: 8641 13:53:07 -229.364002 5.701482 BFGS: 8642 13:53:07 -227.214736 6.653748 BFGS: 8643 13:53:07 -229.814252 5.604398 BFGS: 8644 13:53:07 -226.756869 6.490224 BFGS: 8645 13:53:07 -229.363993 5.701507 BFGS: 8646 13:53:07 -227.214701 6.653785 BFGS: 8647 13:53:07 -229.814238 5.604424 BFGS: 8648 13:53:07 -226.756837 6.490251 BFGS: 8649 13:53:07 -229.363984 5.701532 BFGS: 8650 13:53:07 -227.214666 6.653823 BFGS: 8651 13:53:07 -229.814224 5.604449 BFGS: 8652 13:53:07 -226.756804 6.490278 BFGS: 8653 13:53:08 -229.363975 5.701557 BFGS: 8654 13:53:08 -227.214632 6.653860 BFGS: 8655 13:53:08 -229.814210 5.604475 BFGS: 8656 13:53:08 -226.756771 6.490305 BFGS: 8657 13:53:08 -229.363966 5.701582 BFGS: 8658 13:53:08 -227.214597 6.653897 BFGS: 8659 13:53:08 -229.814196 5.604501 BFGS: 8660 13:53:08 -226.756738 6.490332 BFGS: 8661 13:53:08 -229.363957 5.701607 BFGS: 8662 13:53:08 -227.214562 6.653935 BFGS: 8663 13:53:08 -229.814182 5.604526 BFGS: 8664 13:53:08 -226.756706 6.490359 BFGS: 8665 13:53:08 -229.363947 5.701632 BFGS: 8666 13:53:08 -227.214528 6.653972 BFGS: 8667 13:53:08 -229.814168 5.604552 BFGS: 8668 13:53:08 -226.756673 6.490386 BFGS: 8669 13:53:08 -229.363938 5.701657 BFGS: 8670 13:53:08 -227.214493 6.654009 BFGS: 8671 13:53:08 -229.814154 5.604578 BFGS: 8672 13:53:08 -226.756640 6.490413 BFGS: 8673 13:53:08 -229.363929 5.701682 BFGS: 8674 13:53:08 -227.214459 6.654046 BFGS: 8675 13:53:08 -229.814140 5.604603 BFGS: 8676 13:53:08 -226.756607 6.490440 BFGS: 8677 13:53:08 -229.363920 5.701707 BFGS: 8678 13:53:08 -227.214424 6.654084 BFGS: 8679 13:53:08 -229.814126 5.604629 BFGS: 8680 13:53:08 -226.756574 6.490467 BFGS: 8681 13:53:08 -229.363910 5.701732 BFGS: 8682 13:53:08 -227.214390 6.654121 BFGS: 8683 13:53:08 -229.814112 5.604654 BFGS: 8684 13:53:08 -226.756541 6.490494 BFGS: 8685 13:53:08 -229.363901 5.701757 BFGS: 8686 13:53:08 -227.214355 6.654158 BFGS: 8687 13:53:08 -229.814098 5.604680 BFGS: 8688 13:53:08 -226.756509 6.490522 BFGS: 8689 13:53:08 -229.363892 5.701782 BFGS: 8690 13:53:08 -227.214321 6.654195 BFGS: 8691 13:53:08 -229.814084 5.604705 BFGS: 8692 13:53:08 -226.756476 6.490549 BFGS: 8693 13:53:08 -229.363883 5.701807 BFGS: 8694 13:53:08 -227.214286 6.654233 BFGS: 8695 13:53:08 -229.814070 5.604731 BFGS: 8696 13:53:08 -226.756443 6.490576 BFGS: 8697 13:53:08 -229.363873 5.701832 BFGS: 8698 13:53:08 -227.214252 6.654270 BFGS: 8699 13:53:08 -229.814056 5.604756 BFGS: 8700 13:53:08 -226.756410 6.490603 BFGS: 8701 13:53:08 -229.363864 5.701857 BFGS: 8702 13:53:08 -227.214218 6.654307 BFGS: 8703 13:53:08 -229.814042 5.604782 BFGS: 8704 13:53:08 -226.756377 6.490630 BFGS: 8705 13:53:08 -229.363855 5.701881 BFGS: 8706 13:53:08 -227.214183 6.654344 BFGS: 8707 13:53:08 -229.814028 5.604807 BFGS: 8708 13:53:08 -226.756344 6.490657 BFGS: 8709 13:53:08 -229.363845 5.701906 BFGS: 8710 13:53:08 -227.214149 6.654381 BFGS: 8711 13:53:08 -229.814015 5.604833 BFGS: 8712 13:53:08 -226.756312 6.490684 BFGS: 8713 13:53:08 -229.363836 5.701931 BFGS: 8714 13:53:08 -227.214115 6.654419 BFGS: 8715 13:53:08 -229.814001 5.604858 BFGS: 8716 13:53:08 -226.756279 6.490711 BFGS: 8717 13:53:08 -229.363827 5.701956 BFGS: 8718 13:53:08 -227.214080 6.654456 BFGS: 8719 13:53:08 -229.813987 5.604884 BFGS: 8720 13:53:08 -226.756246 6.490738 BFGS: 8721 13:53:08 -229.363817 5.701981 BFGS: 8722 13:53:08 -227.214046 6.654493 BFGS: 8723 13:53:08 -229.813973 5.604909 BFGS: 8724 13:53:08 -226.756213 6.490765 BFGS: 8725 13:53:08 -229.363808 5.702006 BFGS: 8726 13:53:08 -227.214012 6.654530 BFGS: 8727 13:53:08 -229.813960 5.604935 BFGS: 8728 13:53:08 -226.756180 6.490792 BFGS: 8729 13:53:08 -229.363798 5.702031 BFGS: 8730 13:53:08 -227.213978 6.654567 BFGS: 8731 13:53:08 -229.813946 5.604960 BFGS: 8732 13:53:08 -226.756147 6.490819 BFGS: 8733 13:53:08 -229.363789 5.702056 BFGS: 8734 13:53:08 -227.213943 6.654604 BFGS: 8735 13:53:08 -229.813932 5.604985 BFGS: 8736 13:53:09 -226.756114 6.490846 BFGS: 8737 13:53:09 -229.363780 5.702081 BFGS: 8738 13:53:09 -227.213909 6.654641 BFGS: 8739 13:53:09 -229.813919 5.605011 BFGS: 8740 13:53:09 -226.756081 6.490873 BFGS: 8741 13:53:09 -229.363770 5.702105 BFGS: 8742 13:53:09 -227.213875 6.654678 BFGS: 8743 13:53:09 -229.813905 5.605036 BFGS: 8744 13:53:09 -226.756048 6.490900 BFGS: 8745 13:53:09 -229.363761 5.702130 BFGS: 8746 13:53:09 -227.213841 6.654716 BFGS: 8747 13:53:09 -229.813892 5.605061 BFGS: 8748 13:53:09 -226.756016 6.490927 BFGS: 8749 13:53:09 -229.363751 5.702155 BFGS: 8750 13:53:09 -227.213807 6.654753 BFGS: 8751 13:53:09 -229.813878 5.605087 BFGS: 8752 13:53:09 -226.755983 6.490954 BFGS: 8753 13:53:09 -229.363742 5.702180 BFGS: 8754 13:53:09 -227.213773 6.654790 BFGS: 8755 13:53:09 -229.813865 5.605112 BFGS: 8756 13:53:09 -226.755950 6.490982 BFGS: 8757 13:53:09 -229.363732 5.702205 BFGS: 8758 13:53:09 -227.213739 6.654827 BFGS: 8759 13:53:09 -229.813851 5.605137 BFGS: 8760 13:53:09 -226.755917 6.491009 BFGS: 8761 13:53:09 -229.363723 5.702230 BFGS: 8762 13:53:09 -227.213705 6.654864 BFGS: 8763 13:53:09 -229.813838 5.605163 BFGS: 8764 13:53:09 -226.755884 6.491036 BFGS: 8765 13:53:09 -229.363713 5.702254 BFGS: 8766 13:53:09 -227.213671 6.654901 BFGS: 8767 13:53:09 -229.813824 5.605188 BFGS: 8768 13:53:09 -226.755851 6.491063 BFGS: 8769 13:53:09 -229.363704 5.702279 BFGS: 8770 13:53:09 -227.213637 6.654938 BFGS: 8771 13:53:09 -229.813811 5.605213 BFGS: 8772 13:53:09 -226.755818 6.491090 BFGS: 8773 13:53:09 -229.363694 5.702304 BFGS: 8774 13:53:09 -227.213603 6.654975 BFGS: 8775 13:53:09 -229.813797 5.605238 BFGS: 8776 13:53:09 -226.755785 6.491117 BFGS: 8777 13:53:09 -229.363684 5.702329 BFGS: 8778 13:53:09 -227.213569 6.655012 BFGS: 8779 13:53:09 -229.813784 5.605264 BFGS: 8780 13:53:09 -226.755752 6.491144 BFGS: 8781 13:53:09 -229.363675 5.702354 BFGS: 8782 13:53:09 -227.213536 6.655049 BFGS: 8783 13:53:09 -229.813770 5.605289 BFGS: 8784 13:53:09 -226.755719 6.491171 BFGS: 8785 13:53:09 -229.363665 5.702378 BFGS: 8786 13:53:09 -227.213502 6.655086 BFGS: 8787 13:53:09 -229.813757 5.605314 BFGS: 8788 13:53:09 -226.755686 6.491198 BFGS: 8789 13:53:09 -229.363656 5.702403 BFGS: 8790 13:53:09 -227.213468 6.655123 BFGS: 8791 13:53:09 -229.813744 5.605339 BFGS: 8792 13:53:09 -226.755653 6.491225 BFGS: 8793 13:53:09 -229.363646 5.702428 BFGS: 8794 13:53:09 -227.213434 6.655159 BFGS: 8795 13:53:09 -229.813730 5.605364 BFGS: 8796 13:53:09 -226.755620 6.491252 BFGS: 8797 13:53:09 -229.363636 5.702453 BFGS: 8798 13:53:09 -227.213400 6.655196 BFGS: 8799 13:53:10 -229.813717 5.605390 BFGS: 8800 13:53:10 -226.755588 6.491279 BFGS: 8801 13:53:10 -229.363627 5.702477 BFGS: 8802 13:53:10 -227.213367 6.655233 BFGS: 8803 13:53:10 -229.813704 5.605415 BFGS: 8804 13:53:10 -226.755555 6.491306 BFGS: 8805 13:53:10 -229.363617 5.702502 BFGS: 8806 13:53:10 -227.213333 6.655270 BFGS: 8807 13:53:10 -229.813691 5.605440 BFGS: 8808 13:53:10 -226.755522 6.491333 BFGS: 8809 13:53:10 -229.363607 5.702527 BFGS: 8810 13:53:10 -227.213299 6.655307 BFGS: 8811 13:53:10 -229.813677 5.605465 BFGS: 8812 13:53:10 -226.755489 6.491360 BFGS: 8813 13:53:10 -229.363598 5.702551 BFGS: 8814 13:53:10 -227.213266 6.655344 BFGS: 8815 13:53:10 -229.813664 5.605490 BFGS: 8816 13:53:10 -226.755456 6.491387 BFGS: 8817 13:53:10 -229.363588 5.702576 BFGS: 8818 13:53:10 -227.213232 6.655381 BFGS: 8819 13:53:10 -229.813651 5.605515 BFGS: 8820 13:53:10 -226.755423 6.491414 BFGS: 8821 13:53:10 -229.363578 5.702601 BFGS: 8822 13:53:10 -227.213198 6.655418 BFGS: 8823 13:53:10 -229.813638 5.605540 BFGS: 8824 13:53:10 -226.755390 6.491441 BFGS: 8825 13:53:10 -229.363569 5.702626 BFGS: 8826 13:53:10 -227.213165 6.655454 BFGS: 8827 13:53:10 -229.813625 5.605565 BFGS: 8828 13:53:10 -226.755357 6.491468 BFGS: 8829 13:53:10 -229.363559 5.702650 BFGS: 8830 13:53:10 -227.213131 6.655491 BFGS: 8831 13:53:10 -229.813611 5.605590 BFGS: 8832 13:53:10 -226.755324 6.491495 BFGS: 8833 13:53:10 -229.363549 5.702675 BFGS: 8834 13:53:10 -227.213098 6.655528 BFGS: 8835 13:53:10 -229.813598 5.605616 BFGS: 8836 13:53:10 -226.755291 6.491522 BFGS: 8837 13:53:10 -229.363539 5.702700 BFGS: 8838 13:53:10 -227.213064 6.655565 BFGS: 8839 13:53:10 -229.813585 5.605641 BFGS: 8840 13:53:10 -226.755258 6.491549 BFGS: 8841 13:53:10 -229.363530 5.702724 BFGS: 8842 13:53:10 -227.213031 6.655602 BFGS: 8843 13:53:10 -229.813572 5.605666 BFGS: 8844 13:53:10 -226.755225 6.491576 BFGS: 8845 13:53:10 -229.363520 5.702749 BFGS: 8846 13:53:10 -227.212997 6.655638 BFGS: 8847 13:53:10 -229.813559 5.605691 BFGS: 8848 13:53:10 -226.755192 6.491603 BFGS: 8849 13:53:10 -229.363510 5.702773 BFGS: 8850 13:53:10 -227.212964 6.655675 BFGS: 8851 13:53:10 -229.813546 5.605716 BFGS: 8852 13:53:10 -226.755159 6.491630 BFGS: 8853 13:53:10 -229.363500 5.702798 BFGS: 8854 13:53:10 -227.212930 6.655712 BFGS: 8855 13:53:10 -229.813533 5.605741 BFGS: 8856 13:53:10 -226.755126 6.491657 BFGS: 8857 13:53:10 -229.363490 5.702823 BFGS: 8858 13:53:10 -227.212897 6.655749 BFGS: 8859 13:53:10 -229.813520 5.605765 BFGS: 8860 13:53:10 -226.755093 6.491684 BFGS: 8861 13:53:11 -229.363481 5.702847 BFGS: 8862 13:53:11 -227.212864 6.655785 BFGS: 8863 13:53:11 -229.813507 5.605790 BFGS: 8864 13:53:11 -226.755060 6.491711 BFGS: 8865 13:53:11 -229.363471 5.702872 BFGS: 8866 13:53:11 -227.212830 6.655822 BFGS: 8867 13:53:11 -229.813494 5.605815 BFGS: 8868 13:53:11 -226.755027 6.491738 BFGS: 8869 13:53:11 -229.363461 5.702897 BFGS: 8870 13:53:11 -227.212797 6.655859 BFGS: 8871 13:53:11 -229.813481 5.605840 BFGS: 8872 13:53:11 -226.754994 6.491765 BFGS: 8873 13:53:11 -229.363451 5.702921 BFGS: 8874 13:53:11 -227.212764 6.655896 BFGS: 8875 13:53:11 -229.813469 5.605865 BFGS: 8876 13:53:11 -226.754961 6.491792 BFGS: 8877 13:53:11 -229.363441 5.702946 BFGS: 8878 13:53:11 -227.212731 6.655932 BFGS: 8879 13:53:11 -229.813456 5.605890 BFGS: 8880 13:53:11 -226.754928 6.491819 BFGS: 8881 13:53:11 -229.363431 5.702970 BFGS: 8882 13:53:11 -227.212697 6.655969 BFGS: 8883 13:53:11 -229.813443 5.605915 BFGS: 8884 13:53:11 -226.754895 6.491846 BFGS: 8885 13:53:11 -229.363421 5.702995 BFGS: 8886 13:53:11 -227.212664 6.656006 BFGS: 8887 13:53:11 -229.813430 5.605940 BFGS: 8888 13:53:11 -226.754862 6.491873 BFGS: 8889 13:53:11 -229.363412 5.703019 BFGS: 8890 13:53:11 -227.212631 6.656042 BFGS: 8891 13:53:11 -229.813417 5.605965 BFGS: 8892 13:53:11 -226.754829 6.491900 BFGS: 8893 13:53:11 -229.363402 5.703044 BFGS: 8894 13:53:11 -227.212598 6.656079 BFGS: 8895 13:53:11 -229.813404 5.605990 BFGS: 8896 13:53:11 -226.754796 6.491926 BFGS: 8897 13:53:11 -229.363392 5.703068 BFGS: 8898 13:53:11 -227.212565 6.656115 BFGS: 8899 13:53:11 -229.813392 5.606014 BFGS: 8900 13:53:11 -226.754763 6.491953 BFGS: 8901 13:53:11 -229.363382 5.703093 BFGS: 8902 13:53:11 -227.212532 6.656152 BFGS: 8903 13:53:11 -229.813379 5.606039 BFGS: 8904 13:53:11 -226.754730 6.491980 BFGS: 8905 13:53:11 -229.363372 5.703118 BFGS: 8906 13:53:11 -227.212499 6.656189 BFGS: 8907 13:53:11 -229.813366 5.606064 BFGS: 8908 13:53:11 -226.754696 6.492007 BFGS: 8909 13:53:11 -229.363362 5.703142 BFGS: 8910 13:53:11 -227.212466 6.656225 BFGS: 8911 13:53:11 -229.813353 5.606089 BFGS: 8912 13:53:11 -226.754663 6.492034 BFGS: 8913 13:53:11 -229.363352 5.703167 BFGS: 8914 13:53:11 -227.212433 6.656262 BFGS: 8915 13:53:11 -229.813341 5.606114 BFGS: 8916 13:53:11 -226.754630 6.492061 BFGS: 8917 13:53:11 -229.363342 5.703191 BFGS: 8918 13:53:11 -227.212400 6.656298 BFGS: 8919 13:53:11 -229.813328 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6.494529 BFGS: 9285 13:53:15 -229.362376 5.705411 BFGS: 9286 13:53:15 -227.209466 6.659612 BFGS: 9287 13:53:15 -229.812248 5.608360 BFGS: 9288 13:53:15 -226.751545 6.494556 BFGS: 9289 13:53:15 -229.362366 5.705434 BFGS: 9290 13:53:15 -227.209435 6.659647 BFGS: 9291 13:53:15 -229.812237 5.608384 BFGS: 9292 13:53:15 -226.751512 6.494582 BFGS: 9293 13:53:15 -229.362355 5.705458 BFGS: 9294 13:53:15 -227.209404 6.659683 BFGS: 9295 13:53:15 -229.812226 5.608408 BFGS: 9296 13:53:15 -226.751479 6.494609 BFGS: 9297 13:53:15 -229.362344 5.705482 BFGS: 9298 13:53:15 -227.209373 6.659718 BFGS: 9299 13:53:15 -229.812216 5.608431 BFGS: 9300 13:53:15 -226.751446 6.494636 BFGS: 9301 13:53:15 -229.362333 5.705506 BFGS: 9302 13:53:15 -227.209343 6.659754 BFGS: 9303 13:53:15 -229.812205 5.608455 BFGS: 9304 13:53:15 -226.751412 6.494662 BFGS: 9305 13:53:15 -229.362322 5.705529 BFGS: 9306 13:53:15 -227.209312 6.659789 BFGS: 9307 13:53:15 -229.812194 5.608478 BFGS: 9308 13:53:15 -226.751379 6.494689 BFGS: 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-229.362244 5.705695 BFGS: 9334 13:53:16 -227.209098 6.660037 BFGS: 9335 13:53:16 -229.812119 5.608642 BFGS: 9336 13:53:16 -226.751146 6.494876 BFGS: 9337 13:53:16 -229.362233 5.705719 BFGS: 9338 13:53:16 -227.209067 6.660072 BFGS: 9339 13:53:16 -229.812108 5.608666 BFGS: 9340 13:53:16 -226.751113 6.494902 BFGS: 9341 13:53:16 -229.362222 5.705743 BFGS: 9342 13:53:16 -227.209036 6.660107 BFGS: 9343 13:53:16 -229.812098 5.608689 BFGS: 9344 13:53:16 -226.751080 6.494929 BFGS: 9345 13:53:16 -229.362211 5.705766 BFGS: 9346 13:53:16 -227.209006 6.660143 BFGS: 9347 13:53:16 -229.812087 5.608713 BFGS: 9348 13:53:16 -226.751046 6.494956 BFGS: 9349 13:53:16 -229.362200 5.705790 BFGS: 9350 13:53:16 -227.208975 6.660178 BFGS: 9351 13:53:16 -229.812076 5.608736 BFGS: 9352 13:53:16 -226.751013 6.494982 BFGS: 9353 13:53:16 -229.362189 5.705813 BFGS: 9354 13:53:16 -227.208945 6.660213 BFGS: 9355 13:53:16 -229.812066 5.608759 BFGS: 9356 13:53:16 -226.750980 6.495009 BFGS: 9357 13:53:16 -229.362178 5.705837 BFGS: 9358 13:53:16 -227.208915 6.660249 BFGS: 9359 13:53:16 -229.812055 5.608783 BFGS: 9360 13:53:16 -226.750947 6.495036 BFGS: 9361 13:53:16 -229.362167 5.705861 BFGS: 9362 13:53:16 -227.208884 6.660284 BFGS: 9363 13:53:16 -229.812045 5.608806 BFGS: 9364 13:53:16 -226.750913 6.495062 BFGS: 9365 13:53:16 -229.362156 5.705884 BFGS: 9366 13:53:16 -227.208854 6.660319 BFGS: 9367 13:53:16 -229.812034 5.608829 BFGS: 9368 13:53:16 -226.750880 6.495089 BFGS: 9369 13:53:16 -229.362144 5.705908 BFGS: 9370 13:53:16 -227.208823 6.660354 BFGS: 9371 13:53:16 -229.812024 5.608853 BFGS: 9372 13:53:16 -226.750847 6.495116 BFGS: 9373 13:53:16 -229.362133 5.705932 BFGS: 9374 13:53:16 -227.208793 6.660390 BFGS: 9375 13:53:16 -229.812013 5.608876 BFGS: 9376 13:53:16 -226.750814 6.495142 BFGS: 9377 13:53:16 -229.362122 5.705955 BFGS: 9378 13:53:16 -227.208763 6.660425 BFGS: 9379 13:53:16 -229.812003 5.608899 BFGS: 9380 13:53:16 -226.750780 6.495169 BFGS: 9381 13:53:16 -229.362111 5.705979 BFGS: 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9893 13:53:20 -229.360616 5.708931 BFGS: 9894 13:53:20 -227.205024 6.664877 BFGS: 9895 13:53:20 -229.810790 5.611803 BFGS: 9896 13:53:20 -226.746487 6.498574 BFGS: 9897 13:53:20 -229.360604 5.708953 BFGS: 9898 13:53:20 -227.204997 6.664910 BFGS: 9899 13:53:20 -229.810782 5.611825 BFGS: 9900 13:53:20 -226.746454 6.498600 BFGS: 9901 13:53:20 -229.360592 5.708976 BFGS: 9902 13:53:20 -227.204969 6.664944 BFGS: 9903 13:53:20 -229.810774 5.611847 BFGS: 9904 13:53:20 -226.746421 6.498626 BFGS: 9905 13:53:20 -229.360580 5.708999 BFGS: 9906 13:53:20 -227.204941 6.664978 BFGS: 9907 13:53:20 -229.810765 5.611869 BFGS: 9908 13:53:20 -226.746387 6.498652 BFGS: 9909 13:53:21 -229.360567 5.709021 BFGS: 9910 13:53:21 -227.204914 6.665012 BFGS: 9911 13:53:21 -229.810757 5.611890 BFGS: 9912 13:53:21 -226.746354 6.498679 BFGS: 9913 13:53:21 -229.360555 5.709044 BFGS: 9914 13:53:21 -227.204886 6.665046 BFGS: 9915 13:53:21 -229.810749 5.611912 BFGS: 9916 13:53:21 -226.746321 6.498705 BFGS: 9917 13:53:21 -229.360543 5.709066 BFGS: 9918 13:53:21 -227.204859 6.665079 BFGS: 9919 13:53:21 -229.810740 5.611934 BFGS: 9920 13:53:21 -226.746288 6.498731 BFGS: 9921 13:53:21 -229.360531 5.709089 BFGS: 9922 13:53:21 -227.204831 6.665113 BFGS: 9923 13:53:21 -229.810732 5.611955 BFGS: 9924 13:53:21 -226.746255 6.498757 BFGS: 9925 13:53:21 -229.360519 5.709111 BFGS: 9926 13:53:21 -227.204803 6.665147 BFGS: 9927 13:53:21 -229.810724 5.611977 BFGS: 9928 13:53:21 -226.746221 6.498783 BFGS: 9929 13:53:21 -229.360507 5.709134 BFGS: 9930 13:53:21 -227.204776 6.665180 BFGS: 9931 13:53:21 -229.810715 5.611999 BFGS: 9932 13:53:21 -226.746188 6.498809 BFGS: 9933 13:53:21 -229.360494 5.709156 BFGS: 9934 13:53:21 -227.204748 6.665214 BFGS: 9935 13:53:21 -229.810707 5.612020 BFGS: 9936 13:53:21 -226.746155 6.498835 BFGS: 9937 13:53:21 -229.360482 5.709179 BFGS: 9938 13:53:21 -227.204721 6.665248 BFGS: 9939 13:53:21 -229.810699 5.612042 BFGS: 9940 13:53:21 -226.746122 6.498861 BFGS: 9941 13:53:21 -229.360470 5.709201 BFGS: 9942 13:53:21 -227.204693 6.665282 BFGS: 9943 13:53:21 -229.810691 5.612063 BFGS: 9944 13:53:21 -226.746088 6.498888 BFGS: 9945 13:53:21 -229.360458 5.709224 BFGS: 9946 13:53:21 -227.204666 6.665315 BFGS: 9947 13:53:21 -229.810682 5.612085 BFGS: 9948 13:53:21 -226.746055 6.498914 BFGS: 9949 13:53:21 -229.360446 5.709246 BFGS: 9950 13:53:21 -227.204639 6.665349 BFGS: 9951 13:53:21 -229.810674 5.612107 BFGS: 9952 13:53:21 -226.746022 6.498940 BFGS: 9953 13:53:21 -229.360433 5.709268 BFGS: 9954 13:53:21 -227.204611 6.665383 BFGS: 9955 13:53:21 -229.810666 5.612128 BFGS: 9956 13:53:21 -226.745989 6.498966 BFGS: 9957 13:53:21 -229.360421 5.709291 BFGS: 9958 13:53:21 -227.204584 6.665416 BFGS: 9959 13:53:21 -229.810658 5.612150 BFGS: 9960 13:53:21 -226.745956 6.498992 BFGS: 9961 13:53:21 -229.360409 5.709313 BFGS: 9962 13:53:21 -227.204556 6.665450 BFGS: 9963 13:53:21 -229.810650 5.612171 BFGS: 9964 13:53:21 -226.745922 6.499018 BFGS: 9965 13:53:21 -229.360397 5.709336 BFGS: 9966 13:53:21 -227.204529 6.665483 BFGS: 9967 13:53:21 -229.810641 5.612193 BFGS: 9968 13:53:21 -226.745889 6.499044 BFGS: 9969 13:53:21 -229.360384 5.709358 BFGS: 9970 13:53:21 -227.204502 6.665517 BFGS: 9971 13:53:21 -229.810633 5.612214 BFGS: 9972 13:53:21 -226.745856 6.499070 BFGS: 9973 13:53:21 -229.360372 5.709381 BFGS: 9974 13:53:21 -227.204474 6.665551 BFGS: 9975 13:53:21 -229.810625 5.612236 BFGS: 9976 13:53:21 -226.745823 6.499096 BFGS: 9977 13:53:21 -229.360360 5.709403 BFGS: 9978 13:53:21 -227.204447 6.665584 BFGS: 9979 13:53:21 -229.810617 5.612257 BFGS: 9980 13:53:21 -226.745790 6.499122 BFGS: 9981 13:53:21 -229.360348 5.709425 BFGS: 9982 13:53:21 -227.204420 6.665618 BFGS: 9983 13:53:21 -229.810609 5.612279 BFGS: 9984 13:53:21 -226.745756 6.499149 BFGS: 9985 13:53:21 -229.360335 5.709448 BFGS: 9986 13:53:21 -227.204392 6.665651 BFGS: 9987 13:53:21 -229.810601 5.612300 BFGS: 9988 13:53:21 -226.745723 6.499175 BFGS: 9989 13:53:21 -229.360323 5.709470 BFGS: 9990 13:53:21 -227.204365 6.665685 BFGS: 9991 13:53:21 -229.810593 5.612322 BFGS: 9992 13:53:21 -226.745690 6.499201 BFGS: 9993 13:53:21 -229.360311 5.709493 BFGS: 9994 13:53:21 -227.204338 6.665719 BFGS: 9995 13:53:21 -229.810585 5.612343 BFGS: 9996 13:53:21 -226.745657 6.499227 BFGS: 9997 13:53:21 -229.360299 5.709515 BFGS: 9998 13:53:21 -227.204311 6.665752 BFGS: 9999 13:53:21 -229.810577 5.612365 BFGS: 10000 13:53:21 -226.745624 6.499253 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.484303198339561 eV/Angstrom Maximum stress component: 0.030343440268193706 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 9.97397701e-01 4.95576998e-01] [5.00000000e-01 5.02602299e-01 9.95576998e-01] [2.60229875e-03 5.00000000e-01 7.45576998e-01] [4.97397701e-01 2.94924016e-16 2.45576998e-01] [5.00000000e-01 9.97397701e-01 2.54423002e-01] [9.20283398e-32 5.02602299e-01 7.54423002e-01] [4.97397701e-01 5.00000000e-01 4.42300233e-03] [2.60229875e-03 2.94924016e-16 5.04423002e-01] [9.97397701e-01 2.94924016e-16 5.04423002e-01] [5.02602299e-01 5.00000000e-01 4.42300233e-03] [5.02602299e-01 2.94924016e-16 2.45576998e-01] [9.97397701e-01 5.00000000e-01 7.45576998e-01] [5.00000000e-01 4.97397701e-01 9.95576998e-01] [0.00000000e+00 2.60229875e-03 4.95576998e-01] [0.00000000e+00 4.97397701e-01 7.54423002e-01] [5.00000000e-01 2.60229875e-03 2.54423002e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [2.58222056e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[7.470788205423146, 3.7754478817497984e-35, -5.627071825447649e-35], [-5.0339625737082956e-36, 7.470788205423144, -1.7537923062278172e-16], [4.71997371887483e-38, -2.4350880720751143e-16, 10.563002126662468]]) forces = [[ 1.17868237e-29 2.75628391e+00 4.48430320e+00] [-1.32601768e-29 -2.75628391e+00 4.48430320e+00] [-2.75628391e+00 -1.03376607e-16 4.48430320e+00] [ 2.75628391e+00 -1.03376607e-16 4.48430320e+00] [-1.87727544e-36 2.75628391e+00 -4.48430320e+00] [ 1.83720011e-36 -2.75628391e+00 -4.48430320e+00] [ 2.75628391e+00 1.03376607e-16 -4.48430320e+00] [-2.75628391e+00 1.03376607e-16 -4.48430320e+00] [ 2.75628391e+00 1.03376607e-16 -4.48430320e+00] [-2.75628391e+00 1.03376607e-16 -4.48430320e+00] [-2.75628391e+00 -1.03376607e-16 4.48430320e+00] [ 2.75628391e+00 -1.03376607e-16 4.48430320e+00] [ 5.89341091e-30 2.75628391e+00 4.48430320e+00] [-2.35736491e-29 -2.75628391e+00 4.48430320e+00] [-1.87727544e-36 2.75628391e+00 -4.48430320e+00] [-2.94670454e-30 -2.75628391e+00 -4.48430320e+00] [-3.97109627e-66 5.89341275e-30 -1.38349819e-46] [-3.59415174e-66 5.34090530e-30 1.04159243e-30] [-5.89341275e-30 2.65203574e-29 -6.22574184e-46] [ 7.36676593e-30 -3.92280286e-29 1.56238864e-30] [ 2.94670637e-30 -7.55093508e-30 4.49186734e-30] [-5.89341275e-30 -2.94670637e-30 -8.33273942e-30] [ 6.94941848e-66 -1.03134723e-29 2.42112183e-46] [-5.89341275e-30 -1.17868255e-29 2.76699637e-46]] stress = [ 1.15032207e-02 1.15032207e-02 3.03434403e-02 -1.78259727e-17 2.19654921e-40 -1.49986414e-54] energy per atom = -9.447734316142363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0