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_SunStirnerHagston_2006_AlO__SM_466046725502_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 09:36:01 -308.272009 28.471744 BFGS: 1 09:36:01 -328.327660 27.674613 BFGS: 2 09:36:01 -348.211841 28.073575 BFGS: 3 09:36:01 -367.745499 27.617195 BFGS: 4 09:36:01 -382.191765 26.585729 BFGS: 5 09:36:01 -394.524514 26.928161 BFGS: 6 09:36:01 -402.510225 27.013254 BFGS: 7 09:36:01 -408.077945 26.940859 BFGS: 8 09:36:01 -412.182056 26.787512 BFGS: 9 09:36:01 -415.330677 26.588621 BFGS: 10 09:36:01 -417.816221 26.362782 BFGS: 11 09:36:01 -419.818835 26.120800 BFGS: 12 09:36:01 -421.459130 25.869461 BFGS: 13 09:36:01 -422.817221 26.490446 BFGS: 14 09:36:01 -423.609266 25.346471 BFGS: 15 09:36:01 -425.308355 25.096612 BFGS: 16 09:36:01 -426.406664 24.841800 BFGS: 17 09:36:01 -427.158390 25.447761 BFGS: 18 09:36:01 -427.713753 24.330365 BFGS: 19 09:36:01 -429.029868 24.087752 BFGS: 20 09:36:01 -429.843055 23.846300 BFGS: 21 09:36:01 -430.370607 23.609742 BFGS: 22 09:36:01 -430.720424 23.380115 BFGS: 23 09:36:01 -430.956100 23.158640 BFGS: 24 09:36:02 -431.117986 22.946063 BFGS: 25 09:36:02 -431.231635 22.742664 BFGS: 26 09:36:02 -431.317673 22.548315 BFGS: 27 09:36:02 -431.388529 22.362387 BFGS: 28 09:36:02 -431.453362 22.183808 BFGS: 29 09:36:02 -431.520361 22.011099 BFGS: 30 09:36:02 -431.593135 21.842484 BFGS: 31 09:36:02 -431.674086 21.676041 BFGS: 32 09:36:02 -431.763688 21.509909 BFGS: 33 09:36:02 -431.861284 21.342436 BFGS: 34 09:36:02 -431.964996 21.172295 BFGS: 35 09:36:02 -432.072318 20.998507 BFGS: 36 09:36:02 -432.179510 20.820401 BFGS: 37 09:36:02 -432.283330 20.637576 BFGS: 38 09:36:02 -432.381667 20.449808 BFGS: 39 09:36:02 -432.469828 20.257059 BFGS: 40 09:36:02 -432.546762 20.059388 BFGS: 41 09:36:02 -432.607960 19.856965 BFGS: 42 09:36:02 -432.650325 19.650025 BFGS: 43 09:36:02 -432.673047 19.438869 BFGS: 44 09:36:02 -432.676839 19.223851 BFGS: 45 09:36:03 -432.658303 19.005302 BFGS: 46 09:36:03 -432.616595 18.783583 BFGS: 47 09:36:03 -432.550885 18.559073 BFGS: 48 09:36:03 -432.460973 18.332129 BFGS: 49 09:36:03 -432.346254 18.103117 BFGS: 50 09:36:03 -432.206502 17.872392 BFGS: 51 09:36:03 -432.042655 17.640302 BFGS: 52 09:36:03 -431.854414 17.407163 BFGS: 53 09:36:03 -431.641858 17.173294 BFGS: 54 09:36:03 -431.405458 16.938989 BFGS: 55 09:36:03 -431.145403 16.704544 BFGS: 56 09:36:03 -430.862188 16.470222 BFGS: 57 09:36:03 -430.555904 16.236287 BFGS: 58 09:36:03 -430.227009 16.002978 BFGS: 59 09:36:03 -429.876064 15.770520 BFGS: 60 09:36:03 -429.504486 15.539162 BFGS: 61 09:36:03 -429.111935 15.309089 BFGS: 62 09:36:03 -428.698397 15.080487 BFGS: 63 09:36:03 -428.264156 14.443453 BFGS: 64 09:36:03 -427.960352 14.212766 BFGS: 65 09:36:03 -427.605897 13.986047 BFGS: 66 09:36:03 -427.208783 13.763017 BFGS: 67 09:36:03 -426.775203 13.543497 BFGS: 68 09:36:03 -426.310633 13.327363 BFGS: 69 09:36:03 -425.818629 13.114536 BFGS: 70 09:36:04 -425.299777 12.904948 BFGS: 71 09:36:04 -424.760606 12.698613 BFGS: 72 09:36:04 -424.202245 12.495484 BFGS: 73 09:36:04 -423.625378 12.295531 BFGS: 74 09:36:04 -423.031949 12.098753 BFGS: 75 09:36:04 -422.422527 11.905124 BFGS: 76 09:36:04 -421.799175 11.714646 BFGS: 77 09:36:04 -421.162347 11.527299 BFGS: 78 09:36:04 -420.513084 11.343060 BFGS: 79 09:36:04 -419.852037 11.161915 BFGS: 80 09:36:04 -419.180107 10.983838 BFGS: 81 09:36:04 -418.497315 10.808799 BFGS: 82 09:36:04 -417.804432 10.636772 BFGS: 83 09:36:04 -417.103754 10.467746 BFGS: 84 09:36:04 -416.394799 10.301668 BFGS: 85 09:36:04 -415.677734 10.138504 BFGS: 86 09:36:04 -414.953689 9.978230 BFGS: 87 09:36:04 -414.222913 9.820802 BFGS: 88 09:36:04 -413.484983 9.666186 BFGS: 89 09:36:04 -412.741323 9.514336 BFGS: 90 09:36:04 -411.992713 9.365252 BFGS: 91 09:36:04 -411.238328 9.218859 BFGS: 92 09:36:04 -410.479140 9.075137 BFGS: 93 09:36:04 -409.715295 8.934053 BFGS: 94 09:36:04 -408.946621 8.795586 BFGS: 95 09:36:04 -408.173911 8.659648 BFGS: 96 09:36:04 -407.397881 8.526254 BFGS: 97 09:36:04 -406.618825 8.395374 BFGS: 98 09:36:04 -405.838897 8.267400 BFGS: 99 09:36:04 -405.060810 8.142719 BFGS: 100 09:36:04 -404.285650 8.021241 BFGS: 101 09:36:04 -403.512852 7.902840 BFGS: 102 09:36:04 -402.741693 7.787399 BFGS: 103 09:36:04 -401.972713 7.674818 BFGS: 104 09:36:04 -401.206419 7.564999 BFGS: 105 09:36:04 -400.442018 7.457829 BFGS: 106 09:36:04 -399.678826 7.353206 BFGS: 107 09:36:04 -398.917845 7.251033 BFGS: 108 09:36:04 -398.158350 7.151218 BFGS: 109 09:36:04 -397.399557 7.053672 BFGS: 110 09:36:05 -396.642526 6.963855 BFGS: 111 09:36:05 -395.886507 6.886124 BFGS: 112 09:36:05 -395.131330 6.808675 BFGS: 113 09:36:05 -394.376748 6.731501 BFGS: 114 09:36:05 -393.622878 6.654606 BFGS: 115 09:36:05 -392.869534 6.577989 BFGS: 116 09:36:05 -392.115446 6.501598 BFGS: 117 09:36:05 -391.362860 6.425552 BFGS: 118 09:36:05 -390.610571 6.358928 BFGS: 119 09:36:05 -389.858505 6.303535 BFGS: 120 09:36:05 -389.106699 6.249254 BFGS: 121 09:36:05 -388.354809 6.196011 BFGS: 122 09:36:05 -387.603525 6.143775 BFGS: 123 09:36:05 -386.852491 6.092467 BFGS: 124 09:36:05 -386.101876 6.042017 BFGS: 125 09:36:05 -385.351638 5.992367 BFGS: 126 09:36:06 -384.601388 5.943425 BFGS: 127 09:36:06 -383.852345 5.895186 BFGS: 128 09:36:06 -383.104033 5.847565 BFGS: 129 09:36:06 -382.356603 5.800506 BFGS: 130 09:36:06 -381.610176 5.753956 BFGS: 131 09:36:06 -380.864569 5.622055 BFGS: 132 09:36:06 -380.131018 5.576887 BFGS: 133 09:36:06 -379.395549 5.532029 BFGS: 134 09:36:06 -378.662509 5.487415 BFGS: 135 09:36:06 -377.930932 5.443113 BFGS: 136 09:36:06 -377.200568 5.399048 BFGS: 137 09:36:06 -376.471690 5.355197 BFGS: 138 09:36:06 -375.744525 5.311545 BFGS: 139 09:36:06 -375.019275 5.268080 BFGS: 140 09:36:06 -374.296228 5.224787 BFGS: 141 09:36:06 -373.574825 4.895071 BFGS: 142 09:36:06 -372.893302 4.854211 BFGS: 143 09:36:06 -372.210494 4.813385 BFGS: 144 09:36:06 -371.527285 4.772650 BFGS: 145 09:36:06 -370.844320 4.732051 BFGS: 146 09:36:06 -370.162094 4.691630 BFGS: 147 09:36:06 -369.480437 4.651428 BFGS: 148 09:36:06 -368.800282 4.611503 BFGS: 149 09:36:06 -368.121256 4.571914 BFGS: 150 09:36:06 -367.444437 4.532716 BFGS: 151 09:36:06 -366.770596 4.494001 BFGS: 152 09:36:07 -366.098942 4.455825 BFGS: 153 09:36:07 -365.429514 4.418272 BFGS: 154 09:36:07 -364.762338 4.381425 BFGS: 155 09:36:07 -364.097314 4.345377 BFGS: 156 09:36:07 -363.434421 4.310220 BFGS: 157 09:36:07 -362.772855 4.276021 BFGS: 158 09:36:07 -362.113656 4.242935 BFGS: 159 09:36:07 -361.453615 4.210987 BFGS: 160 09:36:07 -360.797096 4.180365 BFGS: 161 09:36:07 -360.141401 4.151106 BFGS: 162 09:36:07 -359.486082 4.123302 BFGS: 163 09:36:07 -358.830648 4.097034 BFGS: 164 09:36:07 -358.174558 4.072377 BFGS: 165 09:36:07 -357.516878 4.049393 BFGS: 166 09:36:07 -356.861470 4.028269 BFGS: 167 09:36:07 -356.207103 4.009007 BFGS: 168 09:36:07 -355.553775 3.991594 BFGS: 169 09:36:07 -354.900953 3.976069 BFGS: 170 09:36:07 -354.248590 3.962368 BFGS: 171 09:36:07 -353.595621 3.950429 BFGS: 172 09:36:07 -352.941530 3.940185 BFGS: 173 09:36:07 -352.285894 3.931554 BFGS: 174 09:36:08 -351.628300 3.924439 BFGS: 175 09:36:08 -350.968409 3.918735 BFGS: 176 09:36:08 -350.307395 3.914327 BFGS: 177 09:36:08 -349.652785 3.911114 BFGS: 178 09:36:08 -349.004597 3.908859 BFGS: 179 09:36:08 -348.362308 3.907478 BFGS: 180 09:36:08 -347.726541 3.906773 BFGS: 181 09:36:08 -347.098028 3.906617 BFGS: 182 09:36:08 -346.476291 3.906840 BFGS: 183 09:36:09 -345.861611 3.748318 BFGS: 184 09:36:09 -345.276896 3.751817 BFGS: 185 09:36:09 -344.699076 3.755100 BFGS: 186 09:36:09 -344.127324 3.758112 BFGS: 187 09:36:09 -343.563094 3.760813 BFGS: 188 09:36:09 -343.005431 3.763140 BFGS: 189 09:36:09 -342.454551 3.765064 BFGS: 190 09:36:09 -341.912385 3.766559 BFGS: 191 09:36:09 -341.377877 3.767574 BFGS: 192 09:36:09 -340.851126 3.768084 BFGS: 193 09:36:09 -340.331055 3.768049 BFGS: 194 09:36:09 -339.820062 3.767494 BFGS: 195 09:36:09 -339.316448 3.766383 BFGS: 196 09:36:09 -338.821318 3.764716 BFGS: 197 09:36:09 -338.334144 3.762484 BFGS: 198 09:36:09 -337.854881 3.759687 BFGS: 199 09:36:10 -337.383499 3.756325 BFGS: 200 09:36:10 -336.919916 3.752400 BFGS: 201 09:36:10 -336.464084 3.747912 BFGS: 202 09:36:10 -336.015927 3.742868 BFGS: 203 09:36:10 -335.575334 3.737270 BFGS: 204 09:36:10 -335.142232 3.731120 BFGS: 205 09:36:10 -334.716505 3.724421 BFGS: 206 09:36:10 -334.298030 3.717177 BFGS: 207 09:36:10 -333.886717 3.709387 BFGS: 208 09:36:10 -333.482438 3.701054 BFGS: 209 09:36:10 -333.085039 3.692178 BFGS: 210 09:36:10 -332.694430 3.682756 BFGS: 211 09:36:10 -332.310474 3.672785 BFGS: 212 09:36:10 -331.932989 3.662267 BFGS: 213 09:36:10 -331.561893 3.651191 BFGS: 214 09:36:10 -331.197051 3.639550 BFGS: 215 09:36:10 -330.838272 3.627343 BFGS: 216 09:36:10 -330.485167 3.614553 BFGS: 217 09:36:11 -330.137860 3.601174 BFGS: 218 09:36:11 -329.796510 3.587191 BFGS: 219 09:36:11 -329.460393 3.572591 BFGS: 220 09:36:11 -329.129927 3.572972 BFGS: 221 09:36:11 -328.804695 3.577139 BFGS: 222 09:36:11 -328.484527 3.580063 BFGS: 223 09:36:11 -328.169275 3.581733 BFGS: 224 09:36:11 -327.858798 3.582146 BFGS: 225 09:36:11 -327.552908 3.581282 BFGS: 226 09:36:11 -327.251480 3.579131 BFGS: 227 09:36:11 -326.954333 3.575673 BFGS: 228 09:36:11 -326.661326 3.570895 BFGS: 229 09:36:11 -326.372258 3.564775 BFGS: 230 09:36:11 -326.086992 3.557282 BFGS: 231 09:36:12 -325.805339 3.548402 BFGS: 232 09:36:12 -325.527136 3.538090 BFGS: 233 09:36:12 -325.252185 3.526322 BFGS: 234 09:36:12 -324.980324 3.513058 BFGS: 235 09:36:12 -324.711386 3.498258 BFGS: 236 09:36:12 -324.445171 3.481881 BFGS: 237 09:36:12 -324.181487 3.463896 BFGS: 238 09:36:12 -323.920168 3.444245 BFGS: 239 09:36:12 -323.661012 3.422898 BFGS: 240 09:36:12 -323.403828 3.399815 BFGS: 241 09:36:12 -323.148431 3.374957 BFGS: 242 09:36:12 -322.894632 3.348300 BFGS: 243 09:36:12 -322.642228 3.319823 BFGS: 244 09:36:12 -322.391034 3.289506 BFGS: 245 09:36:12 -322.140842 3.257356 BFGS: 246 09:36:12 -321.890914 3.223371 BFGS: 247 09:36:13 -321.642191 3.187574 BFGS: 248 09:36:13 -321.393643 3.149979 BFGS: 249 09:36:13 -321.145635 3.110672 BFGS: 250 09:36:13 -320.897723 3.069667 BFGS: 251 09:36:13 -320.649725 3.027029 BFGS: 252 09:36:13 -320.401482 2.982820 BFGS: 253 09:36:13 -320.152792 2.937116 BFGS: 254 09:36:13 -319.903509 2.889995 BFGS: 255 09:36:13 -319.653437 2.841522 BFGS: 256 09:36:13 -319.402415 2.791782 BFGS: 257 09:36:13 -319.150238 2.740844 BFGS: 258 09:36:13 -318.896687 2.688807 BFGS: 259 09:36:13 -318.641547 2.635732 BFGS: 260 09:36:13 -318.384300 2.581678 BFGS: 261 09:36:13 -318.125298 2.526718 BFGS: 262 09:36:14 -317.863982 2.470916 BFGS: 263 09:36:14 -317.600113 2.414332 BFGS: 264 09:36:14 -317.333690 2.357016 BFGS: 265 09:36:14 -317.063928 2.300226 BFGS: 266 09:36:14 -316.790836 2.247327 BFGS: 267 09:36:14 -316.513337 2.192761 BFGS: 268 09:36:14 -316.232896 2.136672 BFGS: 269 09:36:14 -315.948456 2.079227 BFGS: 270 09:36:14 -315.659855 2.020615 BFGS: 271 09:36:14 -315.366964 1.961056 BFGS: 272 09:36:14 -315.069668 1.900792 BFGS: 273 09:36:14 -314.767342 1.840098 BFGS: 274 09:36:14 -314.461086 1.779232 BFGS: 275 09:36:15 -314.150640 1.743827 BFGS: 276 09:36:15 -313.835490 1.731235 BFGS: 277 09:36:15 -313.516027 1.718277 BFGS: 278 09:36:15 -313.192098 1.704949 BFGS: 279 09:36:15 -312.863866 1.691315 BFGS: 280 09:36:15 -312.532356 1.677367 BFGS: 281 09:36:15 -312.197251 1.663125 BFGS: 282 09:36:15 -311.858764 1.648611 BFGS: 283 09:36:15 -311.517162 1.633843 BFGS: 284 09:36:15 -311.172728 1.618837 BFGS: 285 09:36:15 -310.825721 1.603614 BFGS: 286 09:36:15 -310.476428 1.588190 BFGS: 287 09:36:15 -310.125157 1.572579 BFGS: 288 09:36:15 -309.772157 1.556801 BFGS: 289 09:36:15 -309.417727 1.540869 BFGS: 290 09:36:15 -309.062147 1.524796 BFGS: 291 09:36:15 -308.705675 1.508596 BFGS: 292 09:36:15 -308.348572 1.492282 BFGS: 293 09:36:15 -307.991082 1.475864 BFGS: 294 09:36:16 -307.633442 1.459351 BFGS: 295 09:36:16 -307.275882 1.442752 BFGS: 296 09:36:16 -306.918594 1.426077 BFGS: 297 09:36:16 -306.561790 1.409330 BFGS: 298 09:36:16 -306.205912 1.392526 BFGS: 299 09:36:16 -305.850592 1.375654 BFGS: 300 09:36:16 -305.496248 1.358727 BFGS: 301 09:36:16 -305.143033 1.341747 BFGS: 302 09:36:16 -304.791082 1.324717 BFGS: 303 09:36:16 -304.440491 1.307641 BFGS: 304 09:36:16 -304.091382 1.290520 BFGS: 305 09:36:16 -303.743852 1.273355 BFGS: 306 09:36:16 -303.397982 1.256148 BFGS: 307 09:36:16 -303.053841 1.238901 BFGS: 308 09:36:16 -302.711499 1.221615 BFGS: 309 09:36:16 -302.371013 1.204293 BFGS: 310 09:36:16 -302.032440 1.186933 BFGS: 311 09:36:17 -301.695819 1.187558 BFGS: 312 09:36:17 -301.361192 1.209482 BFGS: 313 09:36:17 -301.028563 1.231583 BFGS: 314 09:36:17 -300.697986 1.253787 BFGS: 315 09:36:17 -300.369457 1.276031 BFGS: 316 09:36:17 -300.043005 1.298256 BFGS: 317 09:36:17 -299.718620 1.320408 BFGS: 318 09:36:17 -299.396340 1.342440 BFGS: 319 09:36:17 -299.076121 1.364308 BFGS: 320 09:36:17 -298.757996 1.385969 BFGS: 321 09:36:17 -298.440906 1.407388 BFGS: 322 09:36:17 -298.126923 1.428529 BFGS: 323 09:36:18 -297.815002 1.449357 BFGS: 324 09:36:18 -297.505136 1.469842 BFGS: 325 09:36:18 -297.197305 1.489955 BFGS: 326 09:36:18 -296.891501 1.509668 BFGS: 327 09:36:18 -296.587698 1.528954 BFGS: 328 09:36:18 -296.285871 1.547786 BFGS: 329 09:36:18 -295.986023 1.566139 BFGS: 330 09:36:18 -295.688120 1.583989 BFGS: 331 09:36:18 -295.391637 1.602273 BFGS: 332 09:36:18 -295.097566 1.622432 BFGS: 333 09:36:18 -294.805393 1.642252 BFGS: 334 09:36:18 -294.515077 1.661711 BFGS: 335 09:36:19 -294.226617 1.680774 BFGS: 336 09:36:19 -293.939706 1.699349 BFGS: 337 09:36:19 -293.654871 1.717555 BFGS: 338 09:36:19 -293.371794 1.735297 BFGS: 339 09:36:19 -293.090472 1.752547 BFGS: 340 09:36:19 -292.810902 1.769280 BFGS: 341 09:36:19 -292.532011 1.785378 BFGS: 342 09:36:19 -292.255329 1.801031 BFGS: 343 09:36:19 -291.980818 1.816078 BFGS: 344 09:36:19 -291.707957 1.830515 BFGS: 345 09:36:19 -291.436524 1.844285 BFGS: 346 09:36:19 -291.171329 1.855918 BFGS: 347 09:36:19 -290.907159 1.866927 BFGS: 348 09:36:19 -290.645057 1.877282 BFGS: 349 09:36:20 -290.384497 1.886957 BFGS: 350 09:36:20 -290.125457 1.895923 BFGS: 351 09:36:20 -289.867927 1.904154 BFGS: 352 09:36:20 -289.611901 1.911626 BFGS: 353 09:36:20 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9909 09:43:08 -301.951015 0.000000 BFGS: 9910 09:43:08 -301.951204 0.071706 BFGS: 9911 09:43:08 -301.951015 0.000000 BFGS: 9912 09:43:08 -301.951015 0.000000 BFGS: 9913 09:43:08 -301.951016 0.000000 BFGS: 9914 09:43:08 -301.951204 0.071706 BFGS: 9915 09:43:08 -301.951015 0.000000 BFGS: 9916 09:43:08 -301.951204 0.071706 BFGS: 9917 09:43:08 -301.951016 0.000000 BFGS: 9918 09:43:08 -301.951016 0.000000 BFGS: 9919 09:43:08 -301.951015 0.000000 BFGS: 9920 09:43:08 -301.951016 0.000000 BFGS: 9921 09:43:08 -301.951016 0.000000 BFGS: 9922 09:43:08 -301.951016 0.000000 BFGS: 9923 09:43:08 -301.951204 0.071706 BFGS: 9924 09:43:08 -301.951015 0.000000 BFGS: 9925 09:43:08 -301.951015 0.000000 BFGS: 9926 09:43:08 -301.951204 0.071706 BFGS: 9927 09:43:08 -301.951016 0.000000 BFGS: 9928 09:43:08 -301.951204 0.071706 BFGS: 9929 09:43:08 -301.951204 0.071706 BFGS: 9930 09:43:08 -301.951015 0.000000 BFGS: 9931 09:43:08 -301.951015 0.000000 BFGS: 9932 09:43:08 -301.951015 0.000000 BFGS: 9933 09:43:08 -301.951016 0.000000 BFGS: 9934 09:43:08 -301.951015 0.000000 BFGS: 9935 09:43:08 -301.951016 0.000000 BFGS: 9936 09:43:08 -301.951016 0.000000 BFGS: 9937 09:43:08 -301.951015 0.000000 BFGS: 9938 09:43:08 -301.951015 0.000000 BFGS: 9939 09:43:08 -301.951016 0.000000 BFGS: 9940 09:43:08 -301.951016 0.000000 BFGS: 9941 09:43:08 -301.951015 0.000000 BFGS: 9942 09:43:08 -301.951015 0.000000 BFGS: 9943 09:43:08 -301.951016 0.000000 BFGS: 9944 09:43:08 -301.951016 0.000000 BFGS: 9945 09:43:08 -301.951204 0.071706 BFGS: 9946 09:43:08 -301.951015 0.000000 BFGS: 9947 09:43:08 -301.951015 0.000000 BFGS: 9948 09:43:09 -301.951015 0.000000 BFGS: 9949 09:43:09 -301.951016 0.000000 BFGS: 9950 09:43:09 -301.951015 0.000000 BFGS: 9951 09:43:09 -301.951015 0.000000 BFGS: 9952 09:43:09 -301.951016 0.000000 BFGS: 9953 09:43:09 -301.951016 0.000000 BFGS: 9954 09:43:09 -301.951015 0.000000 BFGS: 9955 09:43:09 -301.951016 0.000000 BFGS: 9956 09:43:09 -301.951015 0.000000 BFGS: 9957 09:43:09 -301.951015 0.000000 BFGS: 9958 09:43:09 -301.951016 0.000000 BFGS: 9959 09:43:09 -301.951015 0.000000 BFGS: 9960 09:43:09 -301.951016 0.000000 BFGS: 9961 09:43:09 -301.951204 0.071706 BFGS: 9962 09:43:09 -301.951015 0.000000 BFGS: 9963 09:43:09 -301.951015 0.000000 BFGS: 9964 09:43:09 -301.951016 0.000000 BFGS: 9965 09:43:09 -301.951015 0.000000 BFGS: 9966 09:43:09 -301.951016 0.000000 BFGS: 9967 09:43:09 -301.951204 0.071706 BFGS: 9968 09:43:09 -301.951015 0.000000 BFGS: 9969 09:43:09 -301.951015 0.000000 BFGS: 9970 09:43:09 -301.951015 0.000000 BFGS: 9971 09:43:09 -301.951016 0.000000 BFGS: 9972 09:43:09 -301.951015 0.000000 BFGS: 9973 09:43:09 -301.951015 0.000000 BFGS: 9974 09:43:09 -301.951016 0.000000 BFGS: 9975 09:43:09 -301.951016 0.000000 BFGS: 9976 09:43:09 -301.951015 0.000000 BFGS: 9977 09:43:09 -301.951016 0.000000 BFGS: 9978 09:43:09 -301.951015 0.000000 BFGS: 9979 09:43:09 -301.951015 0.000000 BFGS: 9980 09:43:09 -301.951015 0.000000 BFGS: 9981 09:43:09 -301.951015 0.000000 BFGS: 9982 09:43:09 -301.951016 0.000000 BFGS: 9983 09:43:09 -301.951015 0.000000 BFGS: 9984 09:43:09 -301.951016 0.000000 BFGS: 9985 09:43:09 -301.951015 0.000000 BFGS: 9986 09:43:09 -301.951015 0.000000 BFGS: 9987 09:43:09 -301.951015 0.000000 BFGS: 9988 09:43:09 -301.951015 0.000000 BFGS: 9989 09:43:09 -301.951015 0.000000 BFGS: 9990 09:43:09 -301.951015 0.000000 BFGS: 9991 09:43:09 -301.951015 0.000000 BFGS: 9992 09:43:09 -301.951204 0.071706 BFGS: 9993 09:43:09 -301.951015 0.000000 BFGS: 9994 09:43:09 -301.951015 0.000000 BFGS: 9995 09:43:09 -301.951015 0.000000 BFGS: 9996 09:43:09 -301.951016 0.000000 BFGS: 9997 09:43:09 -301.951015 0.000000 BFGS: 9998 09:43:09 -301.951015 0.000000 BFGS: 9999 09:43:09 -301.951015 0.000000 BFGS: 10000 09:43:09 -301.951016 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.678258167046662e-08 eV/Angstrom Maximum stress component: 3.290309270015604e-09 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 = [[3.75000007e-01 0.00000000e+00 9.99999830e-01] [6.24999993e-01 1.00000000e+00 1.70335485e-07] [8.75000007e-01 5.00000000e-01 9.99999830e-01] [1.24999993e-01 5.00000000e-01 1.70335480e-07] [1.24999992e-01 4.14887310e-18 1.72997429e-07] [8.75000008e-01 1.00000000e+00 9.99999827e-01] [6.24999992e-01 5.00000000e-01 1.72997436e-07] [3.75000008e-01 5.00000000e-01 9.99999827e-01] [6.25000004e-01 7.50000000e-01 5.00000194e-01] [3.74999996e-01 7.50000000e-01 4.99999806e-01] [1.25000004e-01 2.50000000e-01 5.00000194e-01] [8.74999996e-01 2.50000000e-01 4.99999806e-01] [3.74999996e-01 2.50000000e-01 4.99999806e-01] [6.25000004e-01 2.50000000e-01 5.00000194e-01] [8.74999996e-01 7.50000000e-01 4.99999806e-01] [1.25000004e-01 7.50000000e-01 5.00000194e-01]] cellpar = Cell([[19.730976731186704, 1.3339286102340302e-15, 0.34228546727662273], [5.241924590063456e-16, 9.86683935795687, 1.1786466530419391e-14], [-5.053746010922748, 4.988727823787135e-15, 6.890519404557348]]) forces = [[-4.39031454e-10 -5.86753395e-23 -7.67825817e-08] [ 4.39031454e-10 5.86753395e-23 7.67825817e-08] [-4.39031454e-10 -5.86753395e-23 -7.67825817e-08] [ 4.39031454e-10 5.86753395e-23 7.67825817e-08] [ 6.91294908e-08 9.09556916e-24 6.98823659e-09] [-6.91294908e-08 -9.09556916e-24 -6.98823659e-09] [ 6.91294908e-08 9.09556916e-24 6.98823659e-09] [-6.91294908e-08 -9.09556916e-24 -6.98823659e-09] [-1.02698110e-08 -4.73519141e-08 -1.59954974e-08] [ 1.02698110e-08 -4.73519141e-08 1.59954974e-08] [-1.02698110e-08 -4.73519141e-08 -1.59954974e-08] [ 1.02698110e-08 -4.73519141e-08 1.59954974e-08] [ 1.02698110e-08 4.73519141e-08 1.59954974e-08] [-1.02698110e-08 4.73519141e-08 -1.59954974e-08] [ 1.02698110e-08 4.73519141e-08 1.59954974e-08] [-1.02698110e-08 4.73519141e-08 -1.59954974e-08]] stress = [ 3.29030927e-09 5.69670916e-10 7.22991004e-10 3.47692580e-25 6.15646086e-10 -9.75005955e-25] energy per atom = -18.871938481648545 =============================================== 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.