element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:19:05 -433.016517 25.848906 BFGS: 1 16:19:06 -450.018677 24.170834 BFGS: 2 16:19:06 -464.265490 22.450861 BFGS: 3 16:19:06 -472.694563 21.177679 BFGS: 4 16:19:06 -478.103625 20.202352 BFGS: 5 16:19:06 -481.827922 19.413489 BFGS: 6 16:19:07 -484.507953 18.748156 BFGS: 7 16:19:07 -486.494761 18.170334 BFGS: 8 16:19:07 -487.979632 18.066154 BFGS: 9 16:19:07 -489.093300 17.946158 BFGS: 10 16:19:07 -489.921253 17.813574 BFGS: 11 16:19:07 -490.519435 17.671988 BFGS: 12 16:19:07 -490.931900 17.523326 BFGS: 13 16:19:07 -491.189007 17.369164 BFGS: 14 16:19:07 -491.314213 17.210645 BFGS: 15 16:19:07 -491.333040 17.048324 BFGS: 16 16:19:07 -491.257597 16.882997 BFGS: 17 16:19:07 -491.098904 16.715197 BFGS: 18 16:19:07 -490.866505 16.545844 BFGS: 19 16:19:07 -490.575306 16.374030 BFGS: 20 16:19:07 -490.228539 16.200611 BFGS: 21 16:19:07 -489.831888 16.025803 BFGS: 22 16:19:07 -489.390576 15.849836 BFGS: 23 16:19:07 -488.910778 15.672456 BFGS: 24 16:19:07 -488.394104 15.493917 BFGS: 25 16:19:07 -487.846114 15.314256 BFGS: 26 16:19:07 -487.268116 15.133541 BFGS: 27 16:19:07 -486.662147 15.803176 BFGS: 28 16:19:07 -486.027948 14.771535 BFGS: 29 16:19:07 -485.701820 14.595496 BFGS: 30 16:19:08 -485.307527 14.417504 BFGS: 31 16:19:08 -484.855777 14.237630 BFGS: 32 16:19:08 -484.352500 14.056351 BFGS: 33 16:19:08 -483.802946 13.873793 BFGS: 34 16:19:08 -483.211173 13.690186 BFGS: 35 16:19:08 -482.580858 13.505644 BFGS: 36 16:19:08 -481.914784 13.320356 BFGS: 37 16:19:08 -481.215670 13.134479 BFGS: 38 16:19:08 -480.488457 12.950191 BFGS: 39 16:19:08 -479.747058 12.822968 BFGS: 40 16:19:08 -478.994928 12.698546 BFGS: 41 16:19:08 -478.234104 12.576785 BFGS: 42 16:19:08 -477.464061 12.457802 BFGS: 43 16:19:08 -476.685655 12.341447 BFGS: 44 16:19:08 -475.905251 12.227317 BFGS: 45 16:19:08 -475.118943 12.115545 BFGS: 46 16:19:08 -474.329446 12.005750 BFGS: 47 16:19:08 -473.538083 11.897754 BFGS: 48 16:19:08 -472.744752 11.791226 BFGS: 49 16:19:08 -471.951040 11.686101 BFGS: 50 16:19:08 -471.155895 11.582248 BFGS: 51 16:19:08 -470.359523 11.479505 BFGS: 52 16:19:09 -469.561874 11.377716 BFGS: 53 16:19:09 -468.762891 11.276737 BFGS: 54 16:19:09 -467.961248 11.176738 BFGS: 55 16:19:09 -467.158974 11.077026 BFGS: 56 16:19:09 -466.355252 10.977731 BFGS: 57 16:19:09 -465.549410 10.878786 BFGS: 58 16:19:09 -464.741241 10.780107 BFGS: 59 16:19:09 -463.930497 10.681617 BFGS: 60 16:19:09 -463.116892 10.583264 BFGS: 61 16:19:09 -462.300195 10.484995 BFGS: 62 16:19:09 -461.480224 10.386778 BFGS: 63 16:19:09 -460.656610 10.288590 BFGS: 64 16:19:09 -459.829374 10.190414 BFGS: 65 16:19:09 -458.995767 10.092321 BFGS: 66 16:19:09 -458.160579 9.994166 BFGS: 67 16:19:09 -457.321380 9.896046 BFGS: 68 16:19:09 -456.475273 9.798354 BFGS: 69 16:19:09 -455.626695 9.700605 BFGS: 70 16:19:10 -454.775389 9.602715 BFGS: 71 16:19:10 -453.919370 9.119017 BFGS: 72 16:19:10 -453.116784 9.023329 BFGS: 73 16:19:10 -452.303205 8.928005 BFGS: 74 16:19:10 -451.479634 8.833216 BFGS: 75 16:19:11 -450.649406 8.738231 BFGS: 76 16:19:11 -449.810587 8.643454 BFGS: 77 16:19:11 -448.967696 8.549004 BFGS: 78 16:19:12 -448.118735 8.454997 BFGS: 79 16:19:12 -447.264401 8.361484 BFGS: 80 16:19:12 -446.404521 8.268600 BFGS: 81 16:19:12 -445.539154 8.176448 BFGS: 82 16:19:12 -444.671864 8.084713 BFGS: 83 16:19:12 -443.798763 7.994135 BFGS: 84 16:19:12 -442.922990 7.904069 BFGS: 85 16:19:12 -442.047307 7.814474 BFGS: 86 16:19:12 -441.169662 7.725661 BFGS: 87 16:19:12 -440.290420 7.637658 BFGS: 88 16:19:12 -439.408829 7.550525 BFGS: 89 16:19:12 -438.526373 7.464263 BFGS: 90 16:19:12 -437.642214 7.378914 BFGS: 91 16:19:12 -436.760433 7.294354 BFGS: 92 16:19:12 -435.878863 7.210697 BFGS: 93 16:19:12 -434.997165 7.128107 BFGS: 94 16:19:12 -434.116913 7.046287 BFGS: 95 16:19:12 -433.237670 6.965394 BFGS: 96 16:19:12 -432.359741 6.885436 BFGS: 97 16:19:12 -431.483386 6.806409 BFGS: 98 16:19:12 -430.608724 6.728322 BFGS: 99 16:19:12 -429.736058 6.651169 BFGS: 100 16:19:13 -428.865564 6.574946 BFGS: 101 16:19:13 -427.997349 6.499661 BFGS: 102 16:19:13 -427.131636 6.425301 BFGS: 103 16:19:13 -426.267394 6.351997 BFGS: 104 16:19:13 -425.407131 6.279474 BFGS: 105 16:19:13 -424.549787 6.207863 BFGS: 106 16:19:13 -423.691750 6.137340 BFGS: 107 16:19:13 -422.839350 6.067708 BFGS: 108 16:19:13 -421.991502 5.998774 BFGS: 109 16:19:13 -421.145765 5.930722 BFGS: 110 16:19:13 -420.303457 5.863532 BFGS: 111 16:19:13 -419.465884 5.797188 BFGS: 112 16:19:14 -418.631916 5.731688 BFGS: 113 16:19:14 -417.801608 5.667020 BFGS: 114 16:19:14 -416.975004 5.603175 BFGS: 115 16:19:14 -416.151515 5.540159 BFGS: 116 16:19:14 -415.332452 5.477925 BFGS: 117 16:19:14 -414.516045 5.416559 BFGS: 118 16:19:14 -413.704678 5.355891 BFGS: 119 16:19:14 -412.897211 5.295991 BFGS: 120 16:19:14 -412.092460 5.236857 BFGS: 121 16:19:14 -411.291616 5.178468 BFGS: 122 16:19:14 -410.495956 5.120795 BFGS: 123 16:19:14 -409.704302 5.063840 BFGS: 124 16:19:14 -408.916573 5.007600 BFGS: 125 16:19:14 -408.131621 4.952127 BFGS: 126 16:19:14 -407.351305 4.897395 BFGS: 127 16:19:14 -406.575558 4.843215 BFGS: 128 16:19:14 -405.803796 4.789700 BFGS: 129 16:19:14 -405.036034 4.736839 BFGS: 130 16:19:15 -404.272194 4.684627 BFGS: 131 16:19:15 -403.512336 4.633048 BFGS: 132 16:19:15 -402.756423 4.582096 BFGS: 133 16:19:15 -402.004417 4.531760 BFGS: 134 16:19:15 -401.256344 4.482029 BFGS: 135 16:19:15 -400.512134 4.432897 BFGS: 136 16:19:15 -399.771853 4.384303 BFGS: 137 16:19:15 -399.035385 4.336336 BFGS: 138 16:19:15 -398.302752 4.288941 BFGS: 139 16:19:15 -397.573626 4.242106 BFGS: 140 16:19:15 -396.848654 4.195819 BFGS: 141 16:19:15 -396.127370 4.150082 BFGS: 142 16:19:15 -395.409886 4.104877 BFGS: 143 16:19:15 -394.695493 4.060325 BFGS: 144 16:19:15 -393.985423 4.016172 BFGS: 145 16:19:15 -393.279049 3.972530 BFGS: 146 16:19:15 -392.576307 3.929394 BFGS: 147 16:19:15 -391.877209 3.886757 BFGS: 148 16:19:15 -391.180469 3.844700 BFGS: 149 16:19:15 -390.487371 3.803154 BFGS: 150 16:19:15 -389.798998 3.761968 BFGS: 151 16:19:15 -389.114196 3.721252 BFGS: 152 16:19:15 -388.432877 3.681001 BFGS: 153 16:19:16 -387.755025 3.641208 BFGS: 154 16:19:16 -387.080658 3.601867 BFGS: 155 16:19:16 -386.409733 3.562971 BFGS: 156 16:19:16 -385.742174 3.524517 BFGS: 157 16:19:16 -385.078008 3.486499 BFGS: 158 16:19:16 -384.417218 3.448909 BFGS: 159 16:19:16 -383.759766 3.411743 BFGS: 160 16:19:16 -383.105615 3.374996 BFGS: 161 16:19:17 -382.454753 3.338665 BFGS: 162 16:19:17 -381.804626 3.233023 BFGS: 163 16:19:17 -381.163678 3.267705 BFGS: 164 16:19:17 -380.522826 3.163209 BFGS: 165 16:19:17 -379.890772 3.128668 BFGS: 166 16:19:17 -379.256738 3.094551 BFGS: 167 16:19:17 -378.629823 3.060951 BFGS: 168 16:19:17 -378.006453 3.027654 BFGS: 169 16:19:17 -377.386011 2.994758 BFGS: 170 16:19:17 -376.768487 2.962257 BFGS: 171 16:19:18 -376.152696 2.930265 BFGS: 172 16:19:18 -375.539839 2.898610 BFGS: 173 16:19:18 -374.931111 2.867259 BFGS: 174 16:19:18 -374.325312 2.836280 BFGS: 175 16:19:18 -373.722426 2.805666 BFGS: 176 16:19:18 -373.122463 2.775415 BFGS: 177 16:19:18 -372.525416 2.745520 BFGS: 178 16:19:18 -371.931466 2.779672 BFGS: 179 16:19:18 -371.334117 2.686697 BFGS: 180 16:19:18 -370.746187 2.657700 BFGS: 181 16:19:18 -370.160834 2.417463 BFGS: 182 16:19:18 -369.595635 2.389840 BFGS: 183 16:19:18 -369.029059 2.363031 BFGS: 184 16:19:18 -368.469874 2.336104 BFGS: 185 16:19:18 -367.913125 2.309540 BFGS: 186 16:19:19 -367.358853 2.283333 BFGS: 187 16:19:19 -366.807421 2.375712 BFGS: 188 16:19:19 -366.249216 2.231618 BFGS: 189 16:19:19 -365.704066 2.206127 BFGS: 190 16:19:19 -365.161164 2.181003 BFGS: 191 16:19:19 -364.620563 2.156235 BFGS: 192 16:19:19 -364.082314 2.131814 BFGS: 193 16:19:19 -363.546449 2.107733 BFGS: 194 16:19:19 -363.012689 2.083987 BFGS: 195 16:19:19 -362.481701 2.060564 BFGS: 196 16:19:19 -361.953157 2.037458 BFGS: 197 16:19:19 -361.427098 2.014666 BFGS: 198 16:19:19 -360.903561 1.992176 BFGS: 199 16:19:19 -360.382560 1.969985 BFGS: 200 16:19:19 -359.864060 1.948089 BFGS: 201 16:19:19 -359.348132 1.926476 BFGS: 202 16:19:19 -358.833523 1.905151 BFGS: 203 16:19:19 -358.322683 1.884096 BFGS: 204 16:19:19 -357.813790 1.863321 BFGS: 205 16:19:19 -357.308073 1.842801 BFGS: 206 16:19:19 -356.804944 1.822539 BFGS: 207 16:19:19 -356.304678 1.909779 BFGS: 208 16:19:19 -355.798250 1.782533 BFGS: 209 16:19:19 -355.304394 1.762900 BFGS: 210 16:19:19 -354.812897 1.743523 BFGS: 211 16:19:19 -354.323751 1.724400 BFGS: 212 16:19:19 -353.836976 1.705521 BFGS: 213 16:19:19 -353.352891 1.790896 BFGS: 214 16:19:19 -352.862651 1.668260 BFGS: 215 16:19:19 -352.384394 1.650055 BFGS: 216 16:19:19 -351.908628 1.632038 BFGS: 217 16:19:20 -351.435064 1.614247 BFGS: 218 16:19:20 -350.963690 1.596678 BFGS: 219 16:19:20 -350.494512 1.579324 BFGS: 220 16:19:20 -350.026314 1.562182 BFGS: 221 16:19:20 -349.561510 1.545236 BFGS: 222 16:19:20 -349.099230 1.627671 BFGS: 223 16:19:20 -348.629223 1.511793 BFGS: 224 16:19:20 -348.172742 1.495393 BFGS: 225 16:19:20 -347.718240 1.479176 BFGS: 226 16:19:20 -347.266086 1.560188 BFGS: 227 16:19:20 -346.807553 1.447106 BFGS: 228 16:19:20 -346.360828 1.431401 BFGS: 229 16:19:20 -345.915904 1.415859 BFGS: 230 16:19:20 -345.472778 1.400475 BFGS: 231 16:19:20 -345.031416 1.385243 BFGS: 232 16:19:20 -344.591867 1.370153 BFGS: 233 16:19:20 -344.154426 1.448529 BFGS: 234 16:19:20 -343.710543 1.340247 BFGS: 235 16:19:20 -343.278104 1.325577 BFGS: 236 16:19:20 -342.847671 1.402766 BFGS: 237 16:19:20 -342.410585 1.296471 BFGS: 238 16:19:20 -341.983568 1.282180 BFGS: 239 16:19:20 -341.557994 1.268096 BFGS: 240 16:19:20 -341.135064 1.254020 BFGS: 241 16:19:20 -340.712349 1.240062 BFGS: 242 16:19:20 -340.292194 1.226179 BFGS: 243 16:19:20 -339.873871 1.300422 BFGS: 244 16:19:20 -339.447501 1.198587 BFGS: 245 16:19:20 -339.033362 1.184990 BFGS: 246 16:19:20 -338.620467 1.171470 BFGS: 247 16:19:20 -338.208788 1.158023 BFGS: 248 16:19:20 -337.798320 1.144646 BFGS: 249 16:19:20 -337.389048 1.131337 BFGS: 250 16:19:21 -336.980968 1.118091 BFGS: 251 16:19:21 -336.573348 1.188815 BFGS: 252 16:19:21 -336.158754 1.091732 BFGS: 253 16:19:21 -335.756141 1.078689 BFGS: 254 16:19:21 -335.354588 1.065699 BFGS: 255 16:19:21 -334.954080 1.052759 BFGS: 256 16:19:21 -334.552168 1.040130 BFGS: 257 16:19:21 -334.152569 1.027299 BFGS: 258 16:19:21 -333.753980 1.014515 BFGS: 259 16:19:21 -333.357599 1.001761 BFGS: 260 16:19:21 -332.962240 0.989049 BFGS: 261 16:19:21 -332.567903 0.976379 BFGS: 262 16:19:21 -332.175171 0.963686 BFGS: 263 16:19:21 -331.782832 0.951103 BFGS: 264 16:19:21 -331.391485 0.938560 BFGS: 265 16:19:21 -331.001135 0.926058 BFGS: 266 16:19:21 -330.611767 0.913598 BFGS: 267 16:19:21 -330.224004 0.977144 BFGS: 268 16:19:21 -329.829474 0.888744 BFGS: 269 16:19:21 -329.445517 0.876405 BFGS: 270 16:19:21 -329.063107 0.938660 BFGS: 271 16:19:21 -328.673890 0.851798 BFGS: 272 16:19:21 -328.295261 0.839573 BFGS: 273 16:19:21 -327.918158 0.900551 BFGS: 274 16:19:21 -327.534234 0.815196 BFGS: 275 16:19:21 -327.160926 0.803079 BFGS: 276 16:19:21 -326.788670 0.711954 BFGS: 277 16:19:21 -326.428783 0.700535 BFGS: 278 16:19:21 -326.069916 0.689145 BFGS: 279 16:19:21 -325.712076 0.677788 BFGS: 280 16:19:22 -325.355300 0.666462 BFGS: 281 16:19:22 -324.999569 0.655170 BFGS: 282 16:19:22 -324.644923 0.643912 BFGS: 283 16:19:22 -324.291361 0.632690 BFGS: 284 16:19:22 -323.938910 0.621503 BFGS: 285 16:19:22 -323.587590 0.610353 BFGS: 286 16:19:22 -323.237410 0.599242 BFGS: 287 16:19:22 -322.888399 0.588170 BFGS: 288 16:19:22 -322.540578 0.577137 BFGS: 289 16:19:22 -322.193968 0.566147 BFGS: 290 16:19:22 -321.848395 0.626386 BFGS: 291 16:19:22 -321.498498 0.544279 BFGS: 292 16:19:22 -321.162129 0.533415 BFGS: 293 16:19:22 -320.825828 0.522602 BFGS: 294 16:19:22 -320.491427 0.511838 BFGS: 295 16:19:22 -320.158350 0.501174 BFGS: 296 16:19:22 -319.827238 0.490514 BFGS: 297 16:19:22 -319.497525 0.479907 BFGS: 298 16:19:22 -319.169248 0.469355 BFGS: 299 16:19:22 -318.842438 0.458861 BFGS: 300 16:19:22 -318.517145 0.448425 BFGS: 301 16:19:22 -318.193401 0.438051 BFGS: 302 16:19:22 -317.871251 0.427740 BFGS: 303 16:19:22 -317.550543 0.481926 BFGS: 304 16:19:22 -317.226897 0.407331 BFGS: 305 16:19:22 -316.919389 0.397277 BFGS: 306 16:19:22 -316.613541 0.387298 BFGS: 307 16:19:22 -316.308205 0.377488 BFGS: 308 16:19:22 -316.003396 0.367809 BFGS: 309 16:19:22 -315.702780 0.358066 BFGS: 310 16:19:23 -315.402811 0.348546 BFGS: 311 16:19:23 -315.105922 0.338970 BFGS: 312 16:19:23 -314.810985 0.329479 BFGS: 313 16:19:23 -314.518046 0.320076 BFGS: 314 16:19:23 -314.227160 0.310762 BFGS: 315 16:19:23 -313.937198 0.311700 BFGS: 316 16:19:23 -313.650603 0.315358 BFGS: 317 16:19:23 -313.366240 0.318765 BFGS: 318 16:19:23 -313.084186 0.321913 BFGS: 319 16:19:23 -312.804503 0.324787 BFGS: 320 16:19:23 -312.527248 0.327380 BFGS: 321 16:19:23 -312.252502 0.329685 BFGS: 322 16:19:23 -311.980339 0.331685 BFGS: 323 16:19:23 -311.710820 0.333371 BFGS: 324 16:19:23 -311.444022 0.334734 BFGS: 325 16:19:23 -311.180012 0.335760 BFGS: 326 16:19:23 -310.918871 0.336439 BFGS: 327 16:19:23 -310.660675 0.336760 BFGS: 328 16:19:23 -310.405487 0.336709 BFGS: 329 16:19:23 -310.153395 0.336274 BFGS: 330 16:19:23 -309.904474 0.335445 BFGS: 331 16:19:23 -309.658802 0.334205 BFGS: 332 16:19:23 -309.416463 0.332543 BFGS: 333 16:19:23 -309.177532 0.330449 BFGS: 334 16:19:23 -308.942108 0.327906 BFGS: 335 16:19:24 -308.710055 0.324921 BFGS: 336 16:19:24 -308.484245 0.319253 BFGS: 337 16:19:24 -308.285511 0.310792 BFGS: 338 16:19:24 -308.089065 0.302129 BFGS: 339 16:19:24 -307.894966 0.293247 BFGS: 340 16:19:24 -307.700319 0.284483 BFGS: 341 16:19:24 -307.511113 0.277538 BFGS: 342 16:19:24 -307.324340 0.265511 BFGS: 343 16:19:24 -307.134531 0.276723 BFGS: 344 16:19:24 -306.973808 0.241869 BFGS: 345 16:19:24 -306.805474 0.274229 BFGS: 346 16:19:24 -306.666989 0.212274 BFGS: 347 16:19:24 -306.512528 0.270201 BFGS: 348 16:19:24 -306.397628 0.267026 BFGS: 349 16:19:24 -306.286491 0.263621 BFGS: 350 16:19:24 -306.179609 0.259973 BFGS: 351 16:19:24 -306.077594 0.256062 BFGS: 352 16:19:24 -305.981255 0.251864 BFGS: 353 16:19:24 -305.891522 0.185026 BFGS: 354 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0.000044 BFGS: 9959 16:24:25 -309.354506 0.000044 BFGS: 9960 16:24:25 -309.354506 0.000044 BFGS: 9961 16:24:25 -309.354506 0.000044 BFGS: 9962 16:24:25 -309.354506 0.000044 BFGS: 9963 16:24:25 -309.354506 0.000044 BFGS: 9964 16:24:25 -309.355083 0.062150 BFGS: 9965 16:24:25 -309.355083 0.062150 BFGS: 9966 16:24:25 -309.354506 0.000044 BFGS: 9967 16:24:25 -309.354506 0.000044 BFGS: 9968 16:24:25 -309.354506 0.000044 BFGS: 9969 16:24:25 -309.354506 0.000044 BFGS: 9970 16:24:25 -309.354506 0.000044 BFGS: 9971 16:24:25 -309.354506 0.000044 BFGS: 9972 16:24:25 -309.354506 0.000044 BFGS: 9973 16:24:25 -309.354506 0.000044 BFGS: 9974 16:24:25 -309.354506 0.000044 BFGS: 9975 16:24:25 -309.354506 0.000044 BFGS: 9976 16:24:25 -309.354506 0.000044 BFGS: 9977 16:24:25 -309.354506 0.000044 BFGS: 9978 16:24:25 -309.354506 0.000044 BFGS: 9979 16:24:25 -309.354506 0.000044 BFGS: 9980 16:24:25 -309.354506 0.000044 BFGS: 9981 16:24:25 -309.354506 0.000044 BFGS: 9982 16:24:25 -309.354506 0.000044 BFGS: 9983 16:24:26 -309.354506 0.000044 BFGS: 9984 16:24:26 -309.354506 0.000044 BFGS: 9985 16:24:26 -309.354506 0.000044 BFGS: 9986 16:24:26 -309.354506 0.000044 BFGS: 9987 16:24:26 -309.355083 0.062150 BFGS: 9988 16:24:26 -309.354506 0.000044 BFGS: 9989 16:24:26 -309.354506 0.000044 BFGS: 9990 16:24:26 -309.354506 0.000044 BFGS: 9991 16:24:26 -309.354506 0.000044 BFGS: 9992 16:24:26 -309.354506 0.000044 BFGS: 9993 16:24:26 -309.354506 0.000044 BFGS: 9994 16:24:26 -309.354506 0.000044 BFGS: 9995 16:24:26 -309.354506 0.000044 BFGS: 9996 16:24:27 -309.354506 0.000044 BFGS: 9997 16:24:27 -309.354506 0.000044 BFGS: 9998 16:24:27 -309.354506 0.000044 BFGS: 9999 16:24:27 -309.354506 0.000044 BFGS: 10000 16:24:27 -309.354506 0.000044 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.014765895756922e-08 eV/Angstrom Maximum stress component: 8.237762260615043e-07 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'] basis = [[7.50000001e-01 0.00000000e+00 7.50000000e-01] [2.49999999e-01 1.00000000e+00 2.50000000e-01] [2.50000001e-01 5.00000000e-01 7.50000000e-01] [7.49999999e-01 5.00000000e-01 2.50000000e-01] [7.50000001e-01 4.14887310e-18 2.49999999e-01] [2.49999999e-01 1.00000000e+00 7.50000001e-01] [2.50000001e-01 5.00000000e-01 2.49999999e-01] [7.49999999e-01 5.00000000e-01 7.50000001e-01] [1.95820471e-10 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [1.95820249e-10 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[16.680696009146573, 4.100356932118354e-16, -1.4720181264468482], [5.104122923253289e-16, 9.669214512965432, 2.7876928515584176e-15], [-4.866899000624037, 1.1947040075803476e-15, 8.354786881843602]]) forces = [[ 1.65422514e-08 9.52603159e-24 5.35290083e-08] [-1.65422514e-08 -9.52603159e-24 -5.35290083e-08] [ 1.65422514e-08 9.52603159e-24 5.35290083e-08] [-1.65422514e-08 -9.52603159e-24 -5.35290083e-08] [ 1.96139558e-08 9.31801072e-24 5.15483037e-08] [-1.96139558e-08 -9.31801072e-24 -5.15483037e-08] [ 1.96139558e-08 9.31801072e-24 5.15483037e-08] [-1.96139558e-08 -9.31801072e-24 -5.15483037e-08] [-1.60886783e-09 6.01476590e-08 2.22617912e-10] [ 1.60886783e-09 6.01476590e-08 -2.22617912e-10] [-1.60886783e-09 6.01476590e-08 2.22617912e-10] [ 1.60886783e-09 6.01476590e-08 -2.22617912e-10] [ 1.60886783e-09 -6.01476590e-08 -2.22617912e-10] [-1.60886783e-09 -6.01476590e-08 2.22617912e-10] [ 1.60886783e-09 -6.01476590e-08 -2.22617912e-10] [-1.60886783e-09 -6.01476590e-08 2.22617912e-10]] stress = [8.22744934e-07 8.23776226e-07 8.23284960e-07 4.49270966e-24 4.18641105e-10 1.73799323e-23] energy per atom = -19.334656623827563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.