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_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_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 09:35:59 -393.466124 44.299760 BFGS: 1 09:35:59 -421.802381 41.383151 BFGS: 2 09:35:59 -429.560918 40.504423 BFGS: 3 09:35:59 -433.656074 39.780291 BFGS: 4 09:35:59 -436.132877 39.136032 BFGS: 5 09:35:59 -437.732104 38.539812 BFGS: 6 09:35:59 -438.790598 37.976661 BFGS: 7 09:35:59 -439.489553 37.438359 BFGS: 8 09:35:59 -439.937825 36.919672 BFGS: 9 09:35:59 -440.205649 36.417228 BFGS: 10 09:35:59 -440.339811 35.928474 BFGS: 11 09:35:59 -440.371901 35.451566 BFGS: 12 09:35:59 -440.326852 34.984836 BFGS: 13 09:35:59 -440.221497 34.526904 BFGS: 14 09:35:59 -440.068744 34.076472 BFGS: 15 09:35:59 -439.878065 33.632353 BFGS: 16 09:35:59 -439.658226 33.193050 BFGS: 17 09:35:59 -439.414616 32.757238 BFGS: 18 09:35:59 -439.152380 32.323295 BFGS: 19 09:35:59 -438.876187 31.889413 BFGS: 20 09:35:59 -438.591208 31.453431 BFGS: 21 09:35:59 -438.303237 31.012990 BFGS: 22 09:35:59 -438.018001 30.565537 BFGS: 23 09:35:59 -437.745085 30.110793 BFGS: 24 09:35:59 -437.497191 29.653431 BFGS: 25 09:35:59 -437.282679 29.193141 BFGS: 26 09:35:59 -437.108761 28.812930 BFGS: 27 09:36:00 -436.978246 28.605708 BFGS: 28 09:36:00 -436.890353 28.409682 BFGS: 29 09:36:00 -436.841716 28.219755 BFGS: 30 09:36:00 -436.827520 28.032411 BFGS: 31 09:36:00 -436.840491 27.845662 BFGS: 32 09:36:00 -436.873264 27.658260 BFGS: 33 09:36:00 -436.917740 27.469382 BFGS: 34 09:36:00 -436.966488 27.278437 BFGS: 35 09:36:00 -437.012502 27.085026 BFGS: 36 09:36:00 -437.049356 26.888937 BFGS: 37 09:36:00 -437.071639 26.690073 BFGS: 38 09:36:00 -437.076113 26.488302 BFGS: 39 09:36:00 -437.058818 26.283688 BFGS: 40 09:36:00 -437.016811 26.076321 BFGS: 41 09:36:00 -436.948638 25.866309 BFGS: 42 09:36:00 -436.851448 25.653812 BFGS: 43 09:36:00 -436.726252 25.438998 BFGS: 44 09:36:00 -436.571863 25.222034 BFGS: 45 09:36:00 -436.387993 25.003125 BFGS: 46 09:36:00 -436.174252 24.782481 BFGS: 47 09:36:00 -435.931550 24.560288 BFGS: 48 09:36:00 -435.659873 24.336774 BFGS: 49 09:36:00 -435.359781 24.112139 BFGS: 50 09:36:00 -435.032204 23.886582 BFGS: 51 09:36:00 -434.676833 23.660317 BFGS: 52 09:36:00 -434.295502 23.433517 BFGS: 53 09:36:00 -433.889621 23.206376 BFGS: 54 09:36:00 -433.459081 22.979088 BFGS: 55 09:36:00 -433.005487 22.751812 BFGS: 56 09:36:00 -432.530021 22.524722 BFGS: 57 09:36:00 -432.033658 22.297965 BFGS: 58 09:36:00 -431.517065 22.071704 BFGS: 59 09:36:00 -430.982216 21.846068 BFGS: 60 09:36:00 -430.429628 21.621203 BFGS: 61 09:36:00 -429.860770 21.397238 BFGS: 62 09:36:00 -429.277038 21.174295 BFGS: 63 09:36:00 -428.680160 20.952475 BFGS: 64 09:36:00 -428.071088 20.731897 BFGS: 65 09:36:00 -427.450864 20.512666 BFGS: 66 09:36:00 -426.821339 20.294886 BFGS: 67 09:36:00 -426.183627 20.078657 BFGS: 68 09:36:00 -425.539136 19.864079 BFGS: 69 09:36:00 -424.888738 19.651261 BFGS: 70 09:36:00 -424.234203 19.440304 BFGS: 71 09:36:00 -423.575709 19.231334 BFGS: 72 09:36:00 -422.916133 19.024448 BFGS: 73 09:36:00 -422.255316 18.819778 BFGS: 74 09:36:00 -421.594162 18.617449 BFGS: 75 09:36:00 -420.932991 18.417605 BFGS: 76 09:36:00 -420.272312 18.220380 BFGS: 77 09:36:00 -419.613428 18.025923 BFGS: 78 09:36:00 -418.955863 17.834382 BFGS: 79 09:36:00 -418.300314 17.645898 BFGS: 80 09:36:00 -417.646405 17.460622 BFGS: 81 09:36:00 -416.994551 17.278680 BFGS: 82 09:36:00 -416.344444 17.100197 BFGS: 83 09:36:00 -415.696317 16.925280 BFGS: 84 09:36:00 -415.049707 16.754022 BFGS: 85 09:36:00 -414.404543 16.586496 BFGS: 86 09:36:00 -413.761072 16.422751 BFGS: 87 09:36:00 -413.119317 16.262803 BFGS: 88 09:36:00 -412.478530 16.106656 BFGS: 89 09:36:00 -411.839646 15.954289 BFGS: 90 09:36:00 -411.202183 15.805645 BFGS: 91 09:36:01 -410.566027 15.660662 BFGS: 92 09:36:01 -409.931293 15.519237 BFGS: 93 09:36:01 -409.297931 15.381277 BFGS: 94 09:36:01 -408.666078 15.246641 BFGS: 95 09:36:01 -408.035593 15.115207 BFGS: 96 09:36:01 -407.407502 14.986835 BFGS: 97 09:36:01 -406.780751 14.861342 BFGS: 98 09:36:01 -406.155859 14.738596 BFGS: 99 09:36:01 -405.532831 14.618425 BFGS: 100 09:36:01 -404.911711 14.500656 BFGS: 101 09:36:01 -404.292214 14.385128 BFGS: 102 09:36:01 -403.674439 14.271673 BFGS: 103 09:36:01 -403.058206 14.160135 BFGS: 104 09:36:01 -402.443707 14.050379 BFGS: 105 09:36:01 -401.830666 13.942219 BFGS: 106 09:36:01 -401.219074 13.835566 BFGS: 107 09:36:01 -400.608802 13.730249 BFGS: 108 09:36:01 -399.999145 13.416809 BFGS: 109 09:36:01 -399.420089 13.315196 BFGS: 110 09:36:01 -398.838023 13.214342 BFGS: 111 09:36:01 -398.254383 13.321292 BFGS: 112 09:36:01 -397.643516 13.013955 BFGS: 113 09:36:01 -397.061823 12.915074 BFGS: 114 09:36:01 -396.477244 12.488456 BFGS: 115 09:36:01 -395.934112 12.707800 BFGS: 116 09:36:01 -395.347134 12.297100 BFGS: 117 09:36:01 -394.799267 12.513953 BFGS: 118 09:36:01 -394.209074 12.105518 BFGS: 119 09:36:01 -393.657901 12.010335 BFGS: 120 09:36:01 -393.098979 11.915290 BFGS: 121 09:36:01 -392.534749 11.820487 BFGS: 122 09:36:01 -391.965974 11.725981 BFGS: 123 09:36:01 -391.393797 11.631786 BFGS: 124 09:36:01 -390.818896 11.841747 BFGS: 125 09:36:01 -390.214335 11.442958 BFGS: 126 09:36:01 -389.645398 11.650698 BFGS: 127 09:36:01 -389.045480 11.254127 BFGS: 128 09:36:01 -388.478965 11.160110 BFGS: 129 09:36:01 -387.907221 11.364307 BFGS: 130 09:36:01 -387.307193 11.267944 BFGS: 131 09:36:01 -386.705742 10.876295 BFGS: 132 09:36:01 -386.135891 10.782635 BFGS: 133 09:36:01 -385.560706 10.689075 BFGS: 134 09:36:01 -384.981768 10.595698 BFGS: 135 09:36:02 -384.399553 10.502549 BFGS: 136 09:36:02 -383.815020 10.409646 BFGS: 137 09:36:02 -383.228490 10.317007 BFGS: 138 09:36:02 -382.640218 10.224630 BFGS: 139 09:36:02 -382.050361 10.132508 BFGS: 140 09:36:02 -381.459344 10.040640 BFGS: 141 09:36:02 -380.867652 9.949045 BFGS: 142 09:36:02 -380.275499 10.141423 BFGS: 143 09:36:02 -379.667629 9.765796 BFGS: 144 09:36:02 -379.085339 9.674547 BFGS: 145 09:36:02 -378.500397 9.583498 BFGS: 146 09:36:02 -377.913813 9.492693 BFGS: 147 09:36:02 -377.325816 9.402160 BFGS: 148 09:36:02 -376.736777 9.311923 BFGS: 149 09:36:02 -376.146815 9.221999 BFGS: 150 09:36:02 -375.556219 9.132392 BFGS: 151 09:36:02 -374.965258 9.043124 BFGS: 152 09:36:02 -374.373989 9.208681 BFGS: 153 09:36:02 -373.772749 9.136990 BFGS: 154 09:36:02 -373.170311 8.776455 BFGS: 155 09:36:02 -372.587959 8.688381 BFGS: 156 09:36:02 -372.004451 8.869356 BFGS: 157 09:36:02 -371.409329 8.512875 BFGS: 158 09:36:02 -370.833051 8.692291 BFGS: 159 09:36:02 -370.244719 8.604083 BFGS: 160 09:36:02 -369.655176 8.252012 BFGS: 161 09:36:02 -369.082817 8.166138 BFGS: 162 09:36:02 -368.508373 8.343120 BFGS: 163 09:36:02 -367.922744 7.995712 BFGS: 164 09:36:02 -367.352797 7.566113 BFGS: 165 09:36:02 -366.802339 7.483518 BFGS: 166 09:36:02 -366.247790 7.401576 BFGS: 167 09:36:02 -365.690161 7.320348 BFGS: 168 09:36:02 -365.130413 7.239873 BFGS: 169 09:36:02 -364.569032 7.160180 BFGS: 170 09:36:02 -364.006377 7.081296 BFGS: 171 09:36:02 -363.442832 7.399000 BFGS: 172 09:36:02 -362.866744 6.925594 BFGS: 173 09:36:02 -362.311349 6.849035 BFGS: 174 09:36:02 -361.754282 6.773360 BFGS: 175 09:36:02 -361.195805 6.698590 BFGS: 176 09:36:02 -360.636278 6.624737 BFGS: 177 09:36:02 -360.076272 6.551818 BFGS: 178 09:36:02 -359.515475 6.479838 BFGS: 179 09:36:02 -358.954543 6.408809 BFGS: 180 09:36:02 -358.393703 6.338736 BFGS: 181 09:36:02 -357.832854 6.269619 BFGS: 182 09:36:02 -357.271839 6.201457 BFGS: 183 09:36:02 -356.711029 6.134259 BFGS: 184 09:36:02 -356.150778 6.068033 BFGS: 185 09:36:02 -355.590954 6.002769 BFGS: 186 09:36:02 -355.032133 6.263597 BFGS: 187 09:36:02 -354.462217 5.874864 BFGS: 188 09:36:02 -353.908545 6.135739 BFGS: 189 09:36:02 -353.342754 5.750785 BFGS: 190 09:36:02 -352.792485 6.011682 BFGS: 191 09:36:02 -352.229741 5.982573 BFGS: 192 09:36:02 -351.666475 5.921767 BFGS: 193 09:36:02 -351.104250 5.832310 BFGS: 194 09:36:02 -350.543493 5.774486 BFGS: 195 09:36:02 -349.982930 5.401121 BFGS: 196 09:36:02 -349.436638 5.346431 BFGS: 197 09:36:02 -348.890555 5.292680 BFGS: 198 09:36:02 -348.345150 5.553489 BFGS: 199 09:36:02 -347.787580 5.187642 BFGS: 200 09:36:02 -347.244578 5.136619 BFGS: 201 09:36:02 -346.701750 5.086484 BFGS: 202 09:36:02 -346.159777 5.347032 BFGS: 203 09:36:02 -345.605606 4.988532 BFGS: 204 09:36:02 -345.065796 4.940977 BFGS: 205 09:36:03 -344.526704 4.894258 BFGS: 206 09:36:03 -343.988559 5.154291 BFGS: 207 09:36:03 -343.438279 4.802978 BFGS: 208 09:36:03 -342.902499 4.758662 BFGS: 209 09:36:03 -342.367423 5.033157 BFGS: 210 09:36:03 -341.819790 4.672041 BFGS: 211 09:36:03 -341.287029 4.629982 BFGS: 212 09:36:03 -340.755201 4.588648 BFGS: 213 09:36:03 -340.224101 4.548003 BFGS: 214 09:36:03 -339.693965 4.508033 BFGS: 215 09:36:03 -339.165015 4.468755 BFGS: 216 09:36:03 -338.637246 4.726286 BFGS: 217 09:36:03 -338.097724 4.687095 BFGS: 218 09:36:03 -337.559373 4.354361 BFGS: 219 09:36:03 -337.036061 4.317626 BFGS: 220 09:36:03 -336.514087 4.281490 BFGS: 221 09:36:03 -335.993285 4.245937 BFGS: 222 09:36:03 -335.473772 4.210950 BFGS: 223 09:36:03 -334.955249 4.176504 BFGS: 224 09:36:03 -334.438416 4.142612 BFGS: 225 09:36:03 -333.922929 4.109247 BFGS: 226 09:36:03 -333.408884 4.076394 BFGS: 227 09:36:03 -332.895972 4.044031 BFGS: 228 09:36:04 -332.384626 4.012159 BFGS: 229 09:36:04 -331.874745 3.980762 BFGS: 230 09:36:04 -331.366360 3.949828 BFGS: 231 09:36:04 -330.859436 3.919348 BFGS: 232 09:36:04 -330.354106 3.889320 BFGS: 233 09:36:04 -329.850239 3.859716 BFGS: 234 09:36:04 -329.347926 3.830537 BFGS: 235 09:36:04 -328.847058 3.801763 BFGS: 236 09:36:04 -328.347674 3.773381 BFGS: 237 09:36:04 -327.849975 3.745404 BFGS: 238 09:36:04 -327.353686 3.717805 BFGS: 239 09:36:04 -326.858918 3.690576 BFGS: 240 09:36:04 -326.365656 3.663711 BFGS: 241 09:36:04 -325.873935 3.637197 BFGS: 242 09:36:04 -325.383782 3.611027 BFGS: 243 09:36:05 -324.895128 3.585194 BFGS: 244 09:36:05 -324.408056 3.559689 BFGS: 245 09:36:05 -323.922530 3.534503 BFGS: 246 09:36:05 -323.438604 3.509629 BFGS: 247 09:36:05 -322.956204 3.485060 BFGS: 248 09:36:05 -322.475420 3.460787 BFGS: 249 09:36:05 -321.996191 3.436804 BFGS: 250 09:36:05 -321.518601 3.413101 BFGS: 251 09:36:05 -321.042609 3.389672 BFGS: 252 09:36:05 -320.568244 3.366511 BFGS: 253 09:36:05 -320.095471 3.343610 BFGS: 254 09:36:05 -319.624336 3.320961 BFGS: 255 09:36:05 -319.154695 3.298528 BFGS: 256 09:36:06 -318.686847 3.276366 BFGS: 257 09:36:06 -318.220635 3.254436 BFGS: 258 09:36:06 -317.756092 3.232732 BFGS: 259 09:36:06 -317.293218 3.211244 BFGS: 260 09:36:06 -316.832013 3.189970 BFGS: 261 09:36:06 -316.372466 3.168901 BFGS: 262 09:36:06 -315.914608 3.148031 BFGS: 263 09:36:06 -315.458451 3.127352 BFGS: 264 09:36:06 -315.003949 3.106861 BFGS: 265 09:36:06 -314.551175 3.086547 BFGS: 266 09:36:06 -314.100064 3.066409 BFGS: 267 09:36:06 -313.650657 3.046438 BFGS: 268 09:36:06 -313.202926 3.026630 BFGS: 269 09:36:06 -312.756903 3.006975 BFGS: 270 09:36:06 -312.312562 2.987472 BFGS: 271 09:36:06 -311.869878 2.968115 BFGS: 272 09:36:06 -311.428896 2.948896 BFGS: 273 09:36:07 -310.989602 2.929811 BFGS: 274 09:36:07 -310.551968 2.910856 BFGS: 275 09:36:07 -310.116002 2.892024 BFGS: 276 09:36:07 -309.681738 2.873317 BFGS: 277 09:36:07 -309.249049 2.854721 BFGS: 278 09:36:07 -308.818027 2.836235 BFGS: 279 09:36:07 -308.388619 2.817856 BFGS: 280 09:36:07 -307.960818 2.799581 BFGS: 281 09:36:07 -307.534167 2.781317 BFGS: 282 09:36:07 -307.109534 2.763243 BFGS: 283 09:36:07 -306.686557 2.745265 BFGS: 284 09:36:07 -306.265086 2.727372 BFGS: 285 09:36:07 -305.845069 2.709567 BFGS: 286 09:36:07 -305.426601 2.691846 BFGS: 287 09:36:07 -305.009690 2.674212 BFGS: 288 09:36:07 -304.594252 2.656661 BFGS: 289 09:36:07 -304.180305 2.639190 BFGS: 290 09:36:08 -303.767805 2.621798 BFGS: 291 09:36:08 -303.356731 2.604485 BFGS: 292 09:36:08 -302.947084 2.587249 BFGS: 293 09:36:08 -302.538702 2.570068 BFGS: 294 09:36:08 -302.132005 2.423482 BFGS: 295 09:36:08 -301.734594 2.406903 BFGS: 296 09:36:08 -301.338430 2.390406 BFGS: 297 09:36:08 -300.943497 2.373993 BFGS: 298 09:36:08 -300.549243 2.357662 BFGS: 299 09:36:08 -300.156763 2.341413 BFGS: 300 09:36:08 -299.765427 2.325250 BFGS: 301 09:36:08 -299.375300 2.309169 BFGS: 302 09:36:08 -298.986346 2.293175 BFGS: 303 09:36:08 -298.598537 2.277267 BFGS: 304 09:36:09 -298.211833 2.261452 BFGS: 305 09:36:09 -297.826296 2.245724 BFGS: 306 09:36:09 -297.441774 2.230089 BFGS: 307 09:36:09 -297.058440 2.214551 BFGS: 308 09:36:09 -296.676028 2.199108 BFGS: 309 09:36:09 -296.294449 2.307663 BFGS: 310 09:36:09 -295.908677 2.168710 BFGS: 311 09:36:09 -295.531116 2.153828 BFGS: 312 09:36:09 -295.154719 2.139033 BFGS: 313 09:36:09 -294.779444 2.124330 BFGS: 314 09:36:09 -294.405283 2.109722 BFGS: 315 09:36:09 -294.032250 2.095212 BFGS: 316 09:36:09 -293.660297 2.080804 BFGS: 317 09:36:09 -293.289447 2.066500 BFGS: 318 09:36:09 -292.919617 2.052300 BFGS: 319 09:36:09 -292.550952 2.038209 BFGS: 320 09:36:09 -292.183395 2.144043 BFGS: 321 09:36:09 -291.811243 2.010545 BFGS: 322 09:36:10 -291.447352 1.997090 BFGS: 323 09:36:10 -291.084853 1.983727 BFGS: 324 09:36:10 -290.723397 1.970460 BFGS: 325 09:36:10 -290.363318 1.957285 BFGS: 326 09:36:10 -290.004303 1.944207 BFGS: 327 09:36:10 -289.646662 1.931223 BFGS: 328 09:36:10 -289.290270 1.918334 BFGS: 329 09:36:10 -288.935092 1.905542 BFGS: 330 09:36:10 -288.581179 1.892844 BFGS: 331 09:36:10 -288.228549 1.880238 BFGS: 332 09:36:10 -287.878109 1.983107 BFGS: 333 09:36:10 -287.522042 1.855484 BFGS: 334 09:36:10 -287.175260 1.843486 BFGS: 335 09:36:10 -286.829927 1.831544 BFGS: 336 09:36:10 -286.486056 1.819657 BFGS: 337 09:36:11 -286.143601 1.807826 BFGS: 338 09:36:11 -285.802640 1.796046 BFGS: 339 09:36:11 -285.463120 1.784316 BFGS: 340 09:36:11 -285.125081 1.772632 BFGS: 341 09:36:11 -284.788514 1.760993 BFGS: 342 09:36:11 -284.453433 1.749393 BFGS: 343 09:36:11 -284.119857 1.737830 BFGS: 344 09:36:11 -283.787781 1.726301 BFGS: 345 09:36:11 -283.457186 1.714803 BFGS: 346 09:36:11 -283.127995 1.703309 BFGS: 347 09:36:11 -282.800311 1.691837 BFGS: 348 09:36:11 -282.474249 1.680411 BFGS: 349 09:36:11 -282.149691 1.669001 BFGS: 350 09:36:11 -281.826658 1.657604 BFGS: 351 09:36:11 -281.505128 1.646218 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9859 09:43:52 -243.719307 0.000000 BFGS: 9860 09:43:52 -243.719308 0.000000 BFGS: 9861 09:43:52 -243.719307 0.000000 BFGS: 9862 09:43:52 -243.719307 0.000000 BFGS: 9863 09:43:52 -243.719307 0.000000 BFGS: 9864 09:43:52 -243.719307 0.000000 BFGS: 9865 09:43:52 -243.719307 0.000000 BFGS: 9866 09:43:52 -243.719307 0.000000 BFGS: 9867 09:43:52 -243.719307 0.000000 BFGS: 9868 09:43:52 -243.719307 0.000000 BFGS: 9869 09:43:52 -243.719307 0.000000 BFGS: 9870 09:43:52 -243.719307 0.000000 BFGS: 9871 09:43:52 -243.719308 0.000000 BFGS: 9872 09:43:52 -243.719307 0.000000 BFGS: 9873 09:43:52 -243.719307 0.000000 BFGS: 9874 09:43:52 -243.719307 0.000000 BFGS: 9875 09:43:52 -243.719307 0.000000 BFGS: 9876 09:43:52 -243.719307 0.000000 BFGS: 9877 09:43:52 -243.719307 0.000000 BFGS: 9878 09:43:52 -243.719307 0.000000 BFGS: 9879 09:43:52 -243.719308 0.000000 BFGS: 9880 09:43:52 -243.719307 0.000000 BFGS: 9881 09:43:52 -243.719307 0.000000 BFGS: 9882 09:43:52 -243.719307 0.000000 BFGS: 9883 09:43:52 -243.719307 0.000000 BFGS: 9884 09:43:52 -243.719307 0.000000 BFGS: 9885 09:43:52 -243.719308 0.000000 BFGS: 9886 09:43:52 -243.719307 0.000000 BFGS: 9887 09:43:52 -243.719307 0.000000 BFGS: 9888 09:43:52 -243.719307 0.000000 BFGS: 9889 09:43:52 -243.719307 0.000000 BFGS: 9890 09:43:52 -243.719307 0.000000 BFGS: 9891 09:43:52 -243.719307 0.000000 BFGS: 9892 09:43:52 -243.719307 0.000000 BFGS: 9893 09:43:52 -243.719307 0.000000 BFGS: 9894 09:43:52 -243.719307 0.000000 BFGS: 9895 09:43:52 -243.719307 0.000000 BFGS: 9896 09:43:52 -243.719307 0.000000 BFGS: 9897 09:43:52 -243.719308 0.000000 BFGS: 9898 09:43:52 -243.719307 0.000000 BFGS: 9899 09:43:52 -243.719307 0.000000 BFGS: 9900 09:43:52 -243.719307 0.000000 BFGS: 9901 09:43:52 -243.719307 0.000000 BFGS: 9902 09:43:52 -243.719307 0.000000 BFGS: 9903 09:43:52 -243.719307 0.000000 BFGS: 9904 09:43:52 -243.719307 0.000000 BFGS: 9905 09:43:52 -243.719307 0.000000 BFGS: 9906 09:43:52 -243.719307 0.000000 BFGS: 9907 09:43:52 -243.719307 0.000000 BFGS: 9908 09:43:52 -243.719307 0.000000 BFGS: 9909 09:43:52 -243.719308 0.000000 BFGS: 9910 09:43:52 -243.719307 0.000000 BFGS: 9911 09:43:52 -243.719307 0.000000 BFGS: 9912 09:43:52 -243.719307 0.000000 BFGS: 9913 09:43:52 -243.719307 0.000000 BFGS: 9914 09:43:52 -243.719307 0.000000 BFGS: 9915 09:43:52 -243.719307 0.000000 BFGS: 9916 09:43:52 -243.719307 0.000000 BFGS: 9917 09:43:52 -243.719307 0.000000 BFGS: 9918 09:43:52 -243.719307 0.000000 BFGS: 9919 09:43:52 -243.719307 0.000000 BFGS: 9920 09:43:52 -243.719307 0.000000 BFGS: 9921 09:43:52 -243.719308 0.000000 BFGS: 9922 09:43:52 -243.719307 0.000000 BFGS: 9923 09:43:52 -243.719307 0.000000 BFGS: 9924 09:43:52 -243.719307 0.000000 BFGS: 9925 09:43:52 -243.719307 0.000000 BFGS: 9926 09:43:52 -243.719307 0.000000 BFGS: 9927 09:43:52 -243.719307 0.000000 BFGS: 9928 09:43:52 -243.719307 0.000000 BFGS: 9929 09:43:52 -243.719307 0.000000 BFGS: 9930 09:43:52 -243.719307 0.000000 BFGS: 9931 09:43:52 -243.719307 0.000000 BFGS: 9932 09:43:52 -243.719308 0.000000 BFGS: 9933 09:43:52 -243.719307 0.000000 BFGS: 9934 09:43:52 -243.719307 0.000000 BFGS: 9935 09:43:52 -243.719307 0.000000 BFGS: 9936 09:43:52 -243.719307 0.000000 BFGS: 9937 09:43:52 -243.719307 0.000000 BFGS: 9938 09:43:52 -243.719307 0.000000 BFGS: 9939 09:43:52 -243.719307 0.000000 BFGS: 9940 09:43:52 -243.719307 0.000000 BFGS: 9941 09:43:52 -243.719307 0.000000 BFGS: 9942 09:43:52 -243.719307 0.000000 BFGS: 9943 09:43:52 -243.719308 0.000000 BFGS: 9944 09:43:52 -243.719307 0.000000 BFGS: 9945 09:43:52 -243.719307 0.000000 BFGS: 9946 09:43:52 -243.719307 0.000000 BFGS: 9947 09:43:52 -243.719307 0.000000 BFGS: 9948 09:43:52 -243.719307 0.000000 BFGS: 9949 09:43:52 -243.719307 0.000000 BFGS: 9950 09:43:52 -243.719308 0.000000 BFGS: 9951 09:43:52 -243.719307 0.000000 BFGS: 9952 09:43:52 -243.719307 0.000000 BFGS: 9953 09:43:52 -243.719308 0.000000 BFGS: 9954 09:43:52 -243.719307 0.000000 BFGS: 9955 09:43:52 -243.719307 0.000000 BFGS: 9956 09:43:52 -243.719307 0.000000 BFGS: 9957 09:43:52 -243.719307 0.000000 BFGS: 9958 09:43:52 -243.719307 0.000000 BFGS: 9959 09:43:52 -243.719307 0.000000 BFGS: 9960 09:43:52 -243.719307 0.000000 BFGS: 9961 09:43:52 -243.719307 0.000000 BFGS: 9962 09:43:52 -243.719307 0.000000 BFGS: 9963 09:43:52 -243.719307 0.000000 BFGS: 9964 09:43:52 -243.719307 0.000000 BFGS: 9965 09:43:52 -243.719307 0.000000 BFGS: 9966 09:43:52 -243.719307 0.000000 BFGS: 9967 09:43:52 -243.719307 0.000000 BFGS: 9968 09:43:52 -243.719307 0.000000 BFGS: 9969 09:43:52 -243.719308 0.000000 BFGS: 9970 09:43:52 -243.719307 0.000000 BFGS: 9971 09:43:52 -243.719307 0.000000 BFGS: 9972 09:43:52 -243.719307 0.000000 BFGS: 9973 09:43:52 -243.719307 0.000000 BFGS: 9974 09:43:52 -243.719308 0.000000 BFGS: 9975 09:43:52 -243.719307 0.000000 BFGS: 9976 09:43:53 -243.719307 0.000000 BFGS: 9977 09:43:53 -243.719307 0.000000 BFGS: 9978 09:43:53 -243.719307 0.000000 BFGS: 9979 09:43:53 -243.719307 0.000000 BFGS: 9980 09:43:53 -243.719307 0.000000 BFGS: 9981 09:43:53 -243.719307 0.000000 BFGS: 9982 09:43:53 -243.719307 0.000000 BFGS: 9983 09:43:53 -243.719307 0.000000 BFGS: 9984 09:43:53 -243.719307 0.000000 BFGS: 9985 09:43:53 -243.719308 0.000000 BFGS: 9986 09:43:53 -243.719307 0.000000 BFGS: 9987 09:43:53 -243.719307 0.000000 BFGS: 9988 09:43:53 -243.719307 0.000000 BFGS: 9989 09:43:53 -243.719307 0.000000 BFGS: 9990 09:43:53 -243.719307 0.000000 BFGS: 9991 09:43:53 -243.719307 0.000000 BFGS: 9992 09:43:53 -243.719307 0.000000 BFGS: 9993 09:43:53 -243.719307 0.000000 BFGS: 9994 09:43:53 -243.719307 0.000000 BFGS: 9995 09:43:53 -243.719307 0.000000 BFGS: 9996 09:43:53 -243.719307 0.000000 BFGS: 9997 09:43:53 -243.719307 0.000000 BFGS: 9998 09:43:53 -243.719307 0.000000 BFGS: 9999 09:43:53 -243.719307 0.000000 BFGS: 10000 09:43:53 -243.719307 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7235651471682947e-08 eV/Angstrom Maximum stress component: 1.9321157398164245e-10 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 = [[1.00000000e+00 0.00000000e+00 2.50000000e-01] [5.27027704e-11 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.14887310e-18 7.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [2.43366124e-11 5.00000000e-01 7.50000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[20.867510304032866, 3.94739298447115e-15, -3.9388591248141998], [7.333262971551393e-16, 12.262490580757712, 9.336649368040388e-15], [-5.099856361698014, 3.1727609245998236e-15, 11.151130183075539]]) forces = [[-5.64161392e-10 -3.40613207e-26 2.85408554e-10] [ 5.64161392e-10 3.40613207e-26 -2.85408554e-10] [-5.64161392e-10 -3.40613207e-26 2.85408554e-10] [ 5.64161392e-10 3.40613207e-26 -2.85408554e-10] [ 1.22572545e-08 -7.06678950e-24 -2.54251876e-08] [-1.22572545e-08 7.06678950e-24 2.54251876e-08] [ 1.22572545e-08 -7.06678950e-24 -2.54251876e-08] [-1.22572545e-08 7.06678950e-24 2.54251876e-08] [ 1.21072627e-08 -2.72356515e-08 -2.52687765e-08] [-1.21072627e-08 -2.72356515e-08 2.52687765e-08] [ 1.21072627e-08 -2.72356515e-08 -2.52687765e-08] [-1.21072627e-08 -2.72356515e-08 2.52687765e-08] [-1.21072627e-08 2.72356515e-08 2.52687765e-08] [ 1.21072627e-08 2.72356515e-08 -2.52687765e-08] [-1.21072627e-08 2.72356515e-08 2.52687765e-08] [ 1.21072627e-08 2.72356515e-08 -2.52687765e-08]] stress = [-2.83949485e-11 1.56848041e-10 1.93211574e-10 5.59737748e-26 -7.64955804e-11 8.80338873e-26] energy per atom = -15.232456714781781 =============================================== 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.