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_WangShinShin_2019_CrO__SM_295921111679_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 17:21:23 -162.976781 155.677819 BFGS: 1 17:21:24 -267.331382 110.599785 BFGS: 2 17:21:24 -299.103218 99.909344 BFGS: 3 17:21:24 -316.447520 92.530959 BFGS: 4 17:21:24 -328.443150 91.751328 BFGS: 5 17:21:24 -338.980471 83.584576 BFGS: 6 17:21:24 -347.029046 80.525520 BFGS: 7 17:21:24 -353.637169 77.636959 BFGS: 8 17:21:25 -359.879930 74.857488 BFGS: 9 17:21:25 -377.363858 67.593335 BFGS: 10 17:21:25 -400.807325 58.314513 BFGS: 11 17:21:25 -413.704162 52.889718 BFGS: 12 17:21:26 -422.996661 48.724660 BFGS: 13 17:21:26 -429.385684 45.611598 BFGS: 14 17:21:27 -435.133903 42.600973 BFGS: 15 17:21:27 -439.448289 40.220262 BFGS: 16 17:21:27 -443.475819 37.766978 BFGS: 17 17:21:27 -446.945210 35.549562 BFGS: 18 17:21:27 -449.853872 33.565142 BFGS: 19 17:21:27 -452.223142 31.814627 BFGS: 20 17:21:27 -454.099266 30.296163 BFGS: 21 17:21:27 -455.541940 28.998377 BFGS: 22 17:21:28 -456.643455 27.880557 BFGS: 23 17:21:28 -457.478583 26.905438 BFGS: 24 17:21:28 -458.107757 26.042263 BFGS: 25 17:21:28 -458.572547 25.267570 BFGS: 26 17:21:28 -459.180284 24.566175 BFGS: 27 17:21:28 -459.621454 23.923864 BFGS: 28 17:21:28 -459.890700 23.261652 BFGS: 29 17:21:28 -460.364433 22.616478 BFGS: 30 17:21:29 -460.661021 21.966602 BFGS: 31 17:21:29 -460.839931 21.380520 BFGS: 32 17:21:29 -460.929396 20.839115 BFGS: 33 17:21:29 -460.948161 20.330015 BFGS: 34 17:21:29 -460.915686 19.844296 BFGS: 35 17:21:30 -460.849608 19.374673 BFGS: 36 17:21:30 -460.767803 18.914808 BFGS: 37 17:21:30 -460.684995 18.458600 BFGS: 38 17:21:31 -460.619447 18.000143 BFGS: 39 17:21:31 -460.586513 17.533450 BFGS: 40 17:21:31 -460.601810 17.052423 BFGS: 41 17:21:31 -460.683627 16.649113 BFGS: 42 17:21:31 -460.849073 16.465750 BFGS: 43 17:21:31 -461.117641 16.271127 BFGS: 44 17:21:31 -461.504333 16.063187 BFGS: 45 17:21:31 -462.022588 15.839097 BFGS: 46 17:21:31 -462.670073 15.597880 BFGS: 47 17:21:31 -463.417095 15.339837 BFGS: 48 17:21:32 -464.204908 15.068264 BFGS: 49 17:21:32 -464.953982 14.789063 BFGS: 50 17:21:32 -465.596457 14.508160 BFGS: 51 17:21:32 -466.094291 14.230089 BFGS: 52 17:21:32 -466.439233 13.957194 BFGS: 53 17:21:32 -466.637745 13.690645 BFGS: 54 17:21:32 -466.706806 13.430217 BFGS: 55 17:21:32 -466.658795 13.176300 BFGS: 56 17:21:32 -466.507943 12.928641 BFGS: 57 17:21:32 -466.265961 12.687193 BFGS: 58 17:21:32 -465.943517 12.451742 BFGS: 59 17:21:32 -465.549436 12.222175 BFGS: 60 17:21:32 -465.090188 11.998412 BFGS: 61 17:21:32 -464.575154 11.780142 BFGS: 62 17:21:32 -464.010260 11.567087 BFGS: 63 17:21:32 -463.399756 11.359297 BFGS: 64 17:21:33 -462.747380 11.156679 BFGS: 65 17:21:33 -462.058193 10.959266 BFGS: 66 17:21:33 -461.335893 10.766749 BFGS: 67 17:21:33 -460.584660 10.579016 BFGS: 68 17:21:33 -459.805600 10.396236 BFGS: 69 17:21:33 -459.000911 10.218225 BFGS: 70 17:21:33 -458.175690 10.044813 BFGS: 71 17:21:33 -457.331047 9.876104 BFGS: 72 17:21:33 -456.468477 9.816578 BFGS: 73 17:21:33 -455.589920 9.773827 BFGS: 74 17:21:33 -454.696397 9.728545 BFGS: 75 17:21:33 -453.789129 9.680543 BFGS: 76 17:21:33 -452.868716 9.629656 BFGS: 77 17:21:33 -451.936926 9.575750 BFGS: 78 17:21:33 -450.998200 9.518943 BFGS: 79 17:21:33 -450.062044 9.459720 BFGS: 80 17:21:33 -449.128090 9.398030 BFGS: 81 17:21:33 -448.195622 9.333864 BFGS: 82 17:21:33 -447.265140 9.267192 BFGS: 83 17:21:33 -446.335919 9.198047 BFGS: 84 17:21:33 -445.407611 9.126490 BFGS: 85 17:21:33 -444.479129 9.052589 BFGS: 86 17:21:33 -443.551988 8.976432 BFGS: 87 17:21:33 -442.625187 8.898139 BFGS: 88 17:21:33 -441.698690 8.817841 BFGS: 89 17:21:34 -440.771922 8.735799 BFGS: 90 17:21:34 -439.845427 8.651957 BFGS: 91 17:21:34 -438.919756 8.566581 BFGS: 92 17:21:34 -437.994553 8.479864 BFGS: 93 17:21:34 -437.067994 8.392046 BFGS: 94 17:21:34 -436.144387 8.303199 BFGS: 95 17:21:34 -435.221928 8.213554 BFGS: 96 17:21:34 -434.300798 8.123298 BFGS: 97 17:21:34 -433.379491 8.032802 BFGS: 98 17:21:34 -432.461053 7.941831 BFGS: 99 17:21:34 -431.544675 7.850866 BFGS: 100 17:21:34 -430.630691 7.759854 BFGS: 101 17:21:34 -429.719479 7.669016 BFGS: 102 17:21:34 -428.812031 7.578436 BFGS: 103 17:21:34 -427.907812 7.488278 BFGS: 104 17:21:34 -427.006071 7.398657 BFGS: 105 17:21:34 -426.107083 7.309889 BFGS: 106 17:21:35 -425.212835 7.221612 BFGS: 107 17:21:35 -424.323485 7.134137 BFGS: 108 17:21:35 -423.438375 7.047522 BFGS: 109 17:21:35 -422.556608 6.962005 BFGS: 110 17:21:35 -421.680268 6.877287 BFGS: 111 17:21:35 -420.805780 6.793780 BFGS: 112 17:21:35 -419.938705 6.711130 BFGS: 113 17:21:35 -419.076446 6.629558 BFGS: 114 17:21:35 -418.218149 6.549212 BFGS: 115 17:21:35 -417.365635 6.469867 BFGS: 116 17:21:35 -416.518143 6.391652 BFGS: 117 17:21:35 -415.674776 6.314739 BFGS: 118 17:21:35 -414.837396 6.238813 BFGS: 119 17:21:35 -414.005146 6.164028 BFGS: 120 17:21:35 -413.177089 6.090444 BFGS: 121 17:21:35 -412.355002 6.017947 BFGS: 122 17:21:35 -411.538064 5.946578 BFGS: 123 17:21:35 -410.725336 5.876342 BFGS: 124 17:21:35 -409.918642 5.807198 BFGS: 125 17:21:35 -409.117014 5.739154 BFGS: 126 17:21:35 -408.320455 5.672191 BFGS: 127 17:21:35 -407.528895 5.606301 BFGS: 128 17:21:35 -406.742305 5.430409 BFGS: 129 17:21:35 -405.969122 5.478861 BFGS: 130 17:21:35 -405.191468 5.304951 BFGS: 131 17:21:35 -404.428317 5.244456 BFGS: 132 17:21:35 -403.670539 5.184926 BFGS: 133 17:21:35 -402.917612 5.126385 BFGS: 134 17:21:35 -402.168623 5.068872 BFGS: 135 17:21:35 -401.425282 5.012223 BFGS: 136 17:21:35 -400.685772 4.956532 BFGS: 137 17:21:35 -399.951825 4.901677 BFGS: 138 17:21:35 -399.222460 4.847689 BFGS: 139 17:21:35 -398.497466 4.794436 BFGS: 140 17:21:35 -397.777183 4.742111 BFGS: 141 17:21:35 -397.061432 4.690579 BFGS: 142 17:21:35 -396.349177 4.639832 BFGS: 143 17:21:35 -395.642209 4.589839 BFGS: 144 17:21:35 -394.939590 4.540583 BFGS: 145 17:21:35 -394.241500 4.271443 BFGS: 146 17:21:35 -393.563800 4.403911 BFGS: 147 17:21:35 -392.876062 4.182925 BFGS: 148 17:21:35 -392.205045 4.140592 BFGS: 149 17:21:36 -391.537987 4.098952 BFGS: 150 17:21:36 -390.874814 4.057973 BFGS: 151 17:21:36 -390.215562 4.017622 BFGS: 152 17:21:36 -389.560100 3.977873 BFGS: 153 17:21:36 -388.908443 3.938696 BFGS: 154 17:21:36 -388.260485 3.900068 BFGS: 155 17:21:36 -387.615265 3.862000 BFGS: 156 17:21:36 -386.973708 3.824404 BFGS: 157 17:21:36 -386.335770 3.787286 BFGS: 158 17:21:36 -385.702266 3.750622 BFGS: 159 17:21:36 -385.071517 3.892148 BFGS: 160 17:21:36 -384.432105 3.678245 BFGS: 161 17:21:36 -383.806694 3.643047 BFGS: 162 17:21:36 -383.184733 3.608261 BFGS: 163 17:21:36 -382.566212 3.573858 BFGS: 164 17:21:36 -381.951033 3.539825 BFGS: 165 17:21:36 -381.339183 3.506132 BFGS: 166 17:21:36 -380.729941 3.472802 BFGS: 167 17:21:36 -380.124648 3.439734 BFGS: 168 17:21:36 -379.522525 3.406955 BFGS: 169 17:21:36 -378.920065 3.374520 BFGS: 170 17:21:36 -378.324328 3.342258 BFGS: 171 17:21:36 -377.730803 3.310303 BFGS: 172 17:21:36 -377.139519 3.278619 BFGS: 173 17:21:36 -376.552600 3.247013 BFGS: 174 17:21:36 -375.969157 3.215598 BFGS: 175 17:21:36 -375.388747 3.184358 BFGS: 176 17:21:37 -374.811295 3.163063 BFGS: 177 17:21:37 -374.236770 3.142503 BFGS: 178 17:21:37 -373.664016 3.121791 BFGS: 179 17:21:37 -373.106043 3.099706 BFGS: 180 17:21:37 -372.549839 3.077465 BFGS: 181 17:21:37 -371.997294 3.055011 BFGS: 182 17:21:37 -371.447394 3.032390 BFGS: 183 17:21:37 -370.900164 3.009606 BFGS: 184 17:21:37 -370.355350 2.986650 BFGS: 185 17:21:37 -369.813112 2.963601 BFGS: 186 17:21:37 -369.273756 2.940279 BFGS: 187 17:21:37 -368.736892 2.916772 BFGS: 188 17:21:37 -368.202596 2.893054 BFGS: 189 17:21:38 -367.670767 2.869123 BFGS: 190 17:21:38 -367.141417 2.844961 BFGS: 191 17:21:38 -366.614453 2.820565 BFGS: 192 17:21:38 -366.089873 2.795920 BFGS: 193 17:21:38 -365.567572 2.771020 BFGS: 194 17:21:38 -365.047557 2.745860 BFGS: 195 17:21:38 -364.528845 2.720380 BFGS: 196 17:21:38 -364.013163 2.694665 BFGS: 197 17:21:38 -363.499563 2.668676 BFGS: 198 17:21:38 -362.987923 2.642408 BFGS: 199 17:21:38 -362.478172 2.615863 BFGS: 200 17:21:38 -361.970228 2.589044 BFGS: 201 17:21:38 -361.463990 2.561952 BFGS: 202 17:21:38 -360.959361 2.534594 BFGS: 203 17:21:38 -360.456218 2.506985 BFGS: 204 17:21:38 -359.954425 2.479134 BFGS: 205 17:21:38 -359.452985 2.451059 BFGS: 206 17:21:38 -358.953499 2.422776 BFGS: 207 17:21:38 -358.454071 2.394336 BFGS: 208 17:21:38 -357.955834 2.365666 BFGS: 209 17:21:38 -357.459778 2.336989 BFGS: 210 17:21:39 -356.964845 2.308267 BFGS: 211 17:21:39 -356.470860 2.279544 BFGS: 212 17:21:39 -355.977616 2.250860 BFGS: 213 17:21:39 -355.481363 2.222271 BFGS: 214 17:21:39 -354.989044 2.193828 BFGS: 215 17:21:39 -354.496913 2.165588 BFGS: 216 17:21:39 -354.004719 2.137618 BFGS: 217 17:21:39 -353.512315 2.109984 BFGS: 218 17:21:39 -353.019453 2.082753 BFGS: 219 17:21:39 -352.525111 2.056005 BFGS: 220 17:21:40 -352.030777 2.029811 BFGS: 221 17:21:40 -351.535385 2.004259 BFGS: 222 17:21:40 -351.038777 1.979433 BFGS: 223 17:21:40 -350.540700 1.955423 BFGS: 224 17:21:40 -350.041025 1.932303 BFGS: 225 17:21:40 -349.539573 1.910160 BFGS: 226 17:21:40 -349.036202 1.889077 BFGS: 227 17:21:40 -348.529980 1.869120 BFGS: 228 17:21:40 -348.022460 1.850375 BFGS: 229 17:21:40 -347.512768 1.832894 BFGS: 230 17:21:40 -347.000651 1.816720 BFGS: 231 17:21:40 -346.486575 1.801888 BFGS: 232 17:21:40 -345.970414 1.788417 BFGS: 233 17:21:40 -345.451857 1.776360 BFGS: 234 17:21:40 -344.931106 1.765692 BFGS: 235 17:21:40 -344.409713 1.756216 BFGS: 236 17:21:40 -343.887133 1.747964 BFGS: 237 17:21:40 -343.363694 1.740839 BFGS: 238 17:21:40 -342.839820 1.734735 BFGS: 239 17:21:40 -342.315935 1.729522 BFGS: 240 17:21:41 -341.792499 1.725049 BFGS: 241 17:21:41 -341.269935 1.721168 BFGS: 242 17:21:41 -340.748704 1.717714 BFGS: 243 17:21:41 -340.228792 1.714523 BFGS: 244 17:21:41 -339.711449 1.711435 BFGS: 245 17:21:41 -339.196607 1.708289 BFGS: 246 17:21:41 -338.684603 1.704931 BFGS: 247 17:21:41 -338.175729 1.701215 BFGS: 248 17:21:41 -337.670228 1.697005 BFGS: 249 17:21:41 -337.168332 1.692174 BFGS: 250 17:21:41 -336.669817 1.686667 BFGS: 251 17:21:41 -336.175701 1.680239 BFGS: 252 17:21:42 -335.685715 1.672848 BFGS: 253 17:21:42 -335.199979 1.664393 BFGS: 254 17:21:42 -334.718634 1.654775 BFGS: 255 17:21:42 -334.241769 1.643902 BFGS: 256 17:21:42 -333.769494 1.631683 BFGS: 257 17:21:42 -333.301440 1.618143 BFGS: 258 17:21:42 -332.837711 1.602969 BFGS: 259 17:21:43 -332.379671 1.586188 BFGS: 260 17:21:43 -331.926533 1.567700 BFGS: 261 17:21:43 -331.478352 1.547412 BFGS: 262 17:21:43 -331.035213 1.525231 BFGS: 263 17:21:43 -330.597179 1.501053 BFGS: 264 17:21:43 -330.163866 1.474784 BFGS: 265 17:21:43 -329.736179 1.446317 BFGS: 266 17:21:43 -329.313746 1.415550 BFGS: 267 17:21:43 -328.896155 1.382382 BFGS: 268 17:21:43 -328.484280 1.346725 BFGS: 269 17:21:44 -328.077700 1.308480 BFGS: 270 17:21:44 -327.676412 1.267567 BFGS: 271 17:21:44 -327.280346 1.223928 BFGS: 272 17:21:44 -326.888600 1.200624 BFGS: 273 17:21:44 -326.502759 1.179903 BFGS: 274 17:21:44 -326.121850 1.158805 BFGS: 275 17:21:44 -325.744806 1.137413 BFGS: 276 17:21:44 -325.373148 1.115696 BFGS: 277 17:21:44 -325.005737 1.093756 BFGS: 278 17:21:44 -324.642262 1.071663 BFGS: 279 17:21:44 -324.282360 1.049493 BFGS: 280 17:21:44 -323.925686 1.027327 BFGS: 281 17:21:44 -323.571817 1.005247 BFGS: 282 17:21:44 -323.220337 0.983340 BFGS: 283 17:21:44 -322.870820 0.961686 BFGS: 284 17:21:44 -322.523309 0.940329 BFGS: 285 17:21:45 -322.176534 0.919401 BFGS: 286 17:21:45 -321.830619 0.898929 BFGS: 287 17:21:45 -321.485285 0.878958 BFGS: 288 17:21:45 -321.140357 0.859522 BFGS: 289 17:21:45 -320.795685 0.840642 BFGS: 290 17:21:45 -320.451259 0.822326 BFGS: 291 17:21:45 -320.107331 0.750582 BFGS: 292 17:21:45 -319.756439 0.734824 BFGS: 293 17:21:45 -319.408011 0.719403 BFGS: 294 17:21:45 -319.059898 0.723824 BFGS: 295 17:21:45 -318.713849 0.737181 BFGS: 296 17:21:45 -318.368992 0.746802 BFGS: 297 17:21:45 -318.025260 0.752776 BFGS: 298 17:21:45 -317.682676 0.755382 BFGS: 299 17:21:45 -317.341207 0.754803 BFGS: 300 17:21:45 -317.000785 0.751224 BFGS: 301 17:21:45 -316.661135 0.744826 BFGS: 302 17:21:46 -316.322650 0.735782 BFGS: 303 17:21:46 -315.985038 0.724262 BFGS: 304 17:21:46 -315.648208 0.710427 BFGS: 305 17:21:46 -315.312107 0.694436 BFGS: 306 17:21:46 -314.976659 0.676442 BFGS: 307 17:21:46 -314.641787 0.656597 BFGS: 308 17:21:46 -314.307446 0.635049 BFGS: 309 17:21:46 -313.973562 0.611950 BFGS: 310 17:21:46 -313.640089 0.587437 BFGS: 311 17:21:46 -313.306980 0.561654 BFGS: 312 17:21:46 -312.974222 0.534742 BFGS: 313 17:21:46 -312.641760 0.506833 BFGS: 314 17:21:46 -312.309606 0.478062 BFGS: 315 17:21:46 -311.977759 0.462033 BFGS: 316 17:21:46 -311.646219 0.474903 BFGS: 317 17:21:46 -311.315024 0.487540 BFGS: 318 17:21:47 -310.984181 0.499913 BFGS: 319 17:21:47 -310.653738 0.511995 BFGS: 320 17:21:47 -310.323770 0.523758 BFGS: 321 17:21:47 -309.994310 0.535179 BFGS: 322 17:21:47 -309.665430 0.546239 BFGS: 323 17:21:47 -309.337215 0.556914 BFGS: 324 17:21:47 -309.008017 0.567190 BFGS: 325 17:21:47 -308.681368 0.577047 BFGS: 326 17:21:47 -308.355603 0.586467 BFGS: 327 17:21:47 -308.030862 0.595441 BFGS: 328 17:21:47 -307.707218 0.603953 BFGS: 329 17:21:47 -307.384780 0.611989 BFGS: 330 17:21:47 -307.063654 0.619544 BFGS: 331 17:21:47 -306.743108 0.626607 BFGS: 332 17:21:47 -306.424934 0.633167 BFGS: 333 17:21:47 -306.108418 0.639224 BFGS: 334 17:21:48 -305.793669 0.644768 BFGS: 335 17:21:48 -305.480802 0.649793 BFGS: 336 17:21:48 -305.169958 0.654297 BFGS: 337 17:21:48 -304.860404 0.658325 BFGS: 338 17:21:48 -304.553992 0.661779 BFGS: 339 17:21:48 -304.249996 0.664706 BFGS: 340 17:21:48 -303.948570 0.667096 BFGS: 341 17:21:48 -303.649867 0.668956 BFGS: 342 17:21:48 -303.354065 0.670285 BFGS: 343 17:21:48 -303.061290 0.671075 BFGS: 344 17:21:48 -302.771774 0.671331 BFGS: 345 17:21:48 -302.485673 0.671052 BFGS: 346 17:21:48 -302.203200 0.670236 BFGS: 347 17:21:48 -301.924552 0.668879 BFGS: 348 17:21:48 -301.649969 0.666985 BFGS: 349 17:21:48 -301.379679 0.664552 BFGS: 350 17:21:49 -301.113927 0.661577 BFGS: 351 17:21:49 -300.852971 0.658060 BFGS: 352 17:21:49 -300.597100 0.654004 BFGS: 353 17:21:49 -300.346556 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0.000008 BFGS: 9861 17:28:00 -311.707191 0.000008 BFGS: 9862 17:28:00 -311.707191 0.000008 BFGS: 9863 17:28:00 -311.707191 0.000008 BFGS: 9864 17:28:00 -311.707191 0.000008 BFGS: 9865 17:28:00 -311.707191 0.000008 BFGS: 9866 17:28:00 -311.707191 0.000008 BFGS: 9867 17:28:00 -311.707191 0.000008 BFGS: 9868 17:28:00 -311.707191 0.000008 BFGS: 9869 17:28:00 -311.707191 0.000008 BFGS: 9870 17:28:00 -311.707191 0.000008 BFGS: 9871 17:28:00 -311.707191 0.000008 BFGS: 9872 17:28:00 -311.707191 0.000008 BFGS: 9873 17:28:00 -311.707191 0.000008 BFGS: 9874 17:28:00 -311.707191 0.000008 BFGS: 9875 17:28:00 -311.707191 0.000008 BFGS: 9876 17:28:00 -311.707191 0.000008 BFGS: 9877 17:28:01 -311.707191 0.000008 BFGS: 9878 17:28:01 -311.707191 0.000008 BFGS: 9879 17:28:01 -311.707191 0.000008 BFGS: 9880 17:28:01 -311.707191 0.000008 BFGS: 9881 17:28:01 -311.707191 0.000008 BFGS: 9882 17:28:01 -311.707191 0.000008 BFGS: 9883 17:28:01 -311.707191 0.000008 BFGS: 9884 17:28:01 -311.707191 0.000008 BFGS: 9885 17:28:01 -311.707191 0.000008 BFGS: 9886 17:28:01 -311.707191 0.000008 BFGS: 9887 17:28:01 -311.707191 0.000008 BFGS: 9888 17:28:01 -311.707191 0.000008 BFGS: 9889 17:28:01 -311.707191 0.000008 BFGS: 9890 17:28:01 -311.707191 0.000008 BFGS: 9891 17:28:01 -311.707191 0.000008 BFGS: 9892 17:28:01 -311.707191 0.000008 BFGS: 9893 17:28:01 -311.707191 0.000008 BFGS: 9894 17:28:01 -311.707191 0.000008 BFGS: 9895 17:28:01 -311.707191 0.000008 BFGS: 9896 17:28:01 -311.707191 0.000008 BFGS: 9897 17:28:01 -311.707191 0.000008 BFGS: 9898 17:28:01 -311.707191 0.000008 BFGS: 9899 17:28:01 -311.707191 0.000008 BFGS: 9900 17:28:01 -311.707191 0.000008 BFGS: 9901 17:28:01 -311.707191 0.000008 BFGS: 9902 17:28:01 -311.707191 0.000008 BFGS: 9903 17:28:01 -311.707191 0.000008 BFGS: 9904 17:28:01 -311.707191 0.000008 BFGS: 9905 17:28:02 -311.707191 0.000008 BFGS: 9906 17:28:02 -311.707191 0.000008 BFGS: 9907 17:28:02 -311.707191 0.000008 BFGS: 9908 17:28:02 -311.707191 0.000008 BFGS: 9909 17:28:02 -311.707191 0.000008 BFGS: 9910 17:28:02 -311.707191 0.000008 BFGS: 9911 17:28:02 -311.707191 0.000008 BFGS: 9912 17:28:02 -311.707191 0.000008 BFGS: 9913 17:28:02 -311.707191 0.000008 BFGS: 9914 17:28:02 -311.707191 0.000008 BFGS: 9915 17:28:02 -311.707191 0.000008 BFGS: 9916 17:28:02 -311.707191 0.000008 BFGS: 9917 17:28:02 -311.707191 0.000008 BFGS: 9918 17:28:02 -311.707576 0.106844 BFGS: 9919 17:28:02 -311.707191 0.000008 BFGS: 9920 17:28:02 -311.707191 0.000008 BFGS: 9921 17:28:02 -311.707191 0.000008 BFGS: 9922 17:28:02 -311.707191 0.000008 BFGS: 9923 17:28:02 -311.707191 0.000008 BFGS: 9924 17:28:02 -311.707191 0.000008 BFGS: 9925 17:28:02 -311.707191 0.000008 BFGS: 9926 17:28:02 -311.707191 0.000008 BFGS: 9927 17:28:02 -311.707191 0.000008 BFGS: 9928 17:28:02 -311.707191 0.000008 BFGS: 9929 17:28:02 -311.707191 0.000008 BFGS: 9930 17:28:02 -311.707191 0.000008 BFGS: 9931 17:28:02 -311.707191 0.000008 BFGS: 9932 17:28:02 -311.707191 0.000008 BFGS: 9933 17:28:02 -311.707191 0.000008 BFGS: 9934 17:28:02 -311.707191 0.000008 BFGS: 9935 17:28:02 -311.707191 0.000008 BFGS: 9936 17:28:02 -311.707191 0.000008 BFGS: 9937 17:28:02 -311.707191 0.000008 BFGS: 9938 17:28:03 -311.707191 0.000008 BFGS: 9939 17:28:03 -311.707576 0.106844 BFGS: 9940 17:28:03 -311.707191 0.000008 BFGS: 9941 17:28:03 -311.707191 0.000008 BFGS: 9942 17:28:03 -311.707191 0.000008 BFGS: 9943 17:28:03 -311.707191 0.000008 BFGS: 9944 17:28:03 -311.707191 0.000008 BFGS: 9945 17:28:03 -311.707191 0.000008 BFGS: 9946 17:28:03 -311.707576 0.106844 BFGS: 9947 17:28:03 -311.707191 0.000008 BFGS: 9948 17:28:03 -311.707191 0.000008 BFGS: 9949 17:28:03 -311.707191 0.000008 BFGS: 9950 17:28:03 -311.707191 0.000008 BFGS: 9951 17:28:03 -311.707576 0.106844 BFGS: 9952 17:28:03 -311.707191 0.000008 BFGS: 9953 17:28:03 -311.707576 0.106844 BFGS: 9954 17:28:03 -311.707191 0.000008 BFGS: 9955 17:28:03 -311.707191 0.000008 BFGS: 9956 17:28:03 -311.707191 0.000008 BFGS: 9957 17:28:03 -311.707191 0.000008 BFGS: 9958 17:28:03 -311.707191 0.000008 BFGS: 9959 17:28:03 -311.707191 0.000008 BFGS: 9960 17:28:03 -311.707191 0.000008 BFGS: 9961 17:28:03 -311.707191 0.000008 BFGS: 9962 17:28:03 -311.707191 0.000008 BFGS: 9963 17:28:03 -311.707191 0.000008 BFGS: 9964 17:28:03 -311.707576 0.106844 BFGS: 9965 17:28:03 -311.707191 0.000008 BFGS: 9966 17:28:03 -311.707576 0.106844 BFGS: 9967 17:28:04 -311.707191 0.000008 BFGS: 9968 17:28:04 -311.707191 0.000008 BFGS: 9969 17:28:04 -311.707191 0.000008 BFGS: 9970 17:28:04 -311.707191 0.000008 BFGS: 9971 17:28:04 -311.707191 0.000008 BFGS: 9972 17:28:04 -311.707191 0.000008 BFGS: 9973 17:28:04 -311.707191 0.000008 BFGS: 9974 17:28:04 -311.707191 0.000008 BFGS: 9975 17:28:04 -311.707191 0.000008 BFGS: 9976 17:28:04 -311.707191 0.000008 BFGS: 9977 17:28:04 -311.707191 0.000008 BFGS: 9978 17:28:04 -311.707191 0.000008 BFGS: 9979 17:28:04 -311.707191 0.000008 BFGS: 9980 17:28:04 -311.707191 0.000008 BFGS: 9981 17:28:04 -311.707191 0.000008 BFGS: 9982 17:28:04 -311.707191 0.000008 BFGS: 9983 17:28:04 -311.707191 0.000008 BFGS: 9984 17:28:04 -311.707191 0.000008 BFGS: 9985 17:28:04 -311.707191 0.000008 BFGS: 9986 17:28:04 -311.707576 0.106844 BFGS: 9987 17:28:04 -311.707191 0.000008 BFGS: 9988 17:28:04 -311.707576 0.106844 BFGS: 9989 17:28:04 -311.707191 0.000008 BFGS: 9990 17:28:04 -311.707191 0.000008 BFGS: 9991 17:28:04 -311.707191 0.000008 BFGS: 9992 17:28:04 -311.707191 0.000008 BFGS: 9993 17:28:05 -311.707191 0.000008 BFGS: 9994 17:28:05 -311.707191 0.000008 BFGS: 9995 17:28:05 -311.707191 0.000008 BFGS: 9996 17:28:05 -311.707191 0.000008 BFGS: 9997 17:28:05 -311.707191 0.000008 BFGS: 9998 17:28:05 -311.707191 0.000008 BFGS: 9999 17:28:05 -311.707191 0.000008 BFGS: 10000 17:28:05 -311.707191 0.000008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.9270805795560494e-08 eV/Angstrom Maximum stress component: 1.0414883263968235e-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 = [[7.50000000e-01 0.00000000e+00 4.99999999e-01] [2.50000000e-01 1.00000000e+00 5.00000001e-01] [2.50000000e-01 5.00000000e-01 4.99999999e-01] [7.50000000e-01 5.00000000e-01 5.00000001e-01] [7.50000000e-01 4.14887310e-18 9.99999999e-01] [2.50000000e-01 1.00000000e+00 6.36804387e-10] [2.50000000e-01 5.00000000e-01 9.99999999e-01] [7.50000000e-01 5.00000000e-01 6.36815267e-10] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [6.55253656e-11 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [6.55250730e-11 2.50000000e-01 7.50000000e-01] [1.00000000e+00 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([[9.195869426927558, 2.3886893288403984e-15, -1.5549990174912827], [8.34761576122855e-16, 15.228668954898081, 8.076713933008888e-15], [-1.5978728542535123, 4.555851326533612e-15, 9.188593003972267]]) forces = [[ 3.49947471e-09 5.49201796e-25 -1.23729488e-09] [-3.49947471e-09 -5.49201796e-25 1.23729488e-09] [ 3.49947471e-09 5.49201796e-25 -1.23729488e-09] [-3.49947471e-09 -5.49201796e-25 1.23729488e-09] [-4.92708058e-08 -1.20738346e-23 9.63157363e-09] [ 4.92708058e-08 1.20738346e-23 -9.63157363e-09] [-4.92708058e-08 -1.20738346e-23 9.63157363e-09] [ 4.92708058e-08 1.20738346e-23 -9.63157363e-09] [ 2.62172475e-10 1.61250683e-09 1.46698985e-09] [-2.62172475e-10 1.61250683e-09 -1.46698985e-09] [ 2.62172475e-10 1.61250683e-09 1.46698985e-09] [-2.62172475e-10 1.61250683e-09 -1.46698985e-09] [-2.62172475e-10 -1.61250683e-09 -1.46698985e-09] [ 2.62172475e-10 -1.61250683e-09 1.46698985e-09] [-2.62172475e-10 -1.61250683e-09 -1.46698985e-09] [ 2.62172475e-10 -1.61250683e-09 1.46698985e-09]] stress = [-1.04148833e-07 -1.03887771e-07 -1.03828234e-07 1.40780799e-22 9.50221223e-11 5.05810334e-23] energy per atom = -19.481699423923548 =============================================== 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_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.