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_Vaari_2015_FeO__SM_672759489721_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 11:58:02 -393.477625 106.248229 BFGS: 1 11:58:02 -405.309224 104.063194 BFGS: 2 11:58:02 -407.127584 102.675192 BFGS: 3 11:58:03 -407.720549 101.368939 BFGS: 4 11:58:03 -407.904260 100.112844 BFGS: 5 11:58:03 -407.932169 98.893796 BFGS: 6 11:58:03 -407.893792 97.705810 BFGS: 7 11:58:03 -407.822306 96.545427 BFGS: 8 11:58:03 -407.731122 95.410956 BFGS: 9 11:58:04 -407.625654 94.300862 BFGS: 10 11:58:04 -407.508633 93.214836 BFGS: 11 11:58:04 -407.381305 92.152700 BFGS: 12 11:58:04 -407.245239 91.115699 BFGS: 13 11:58:04 -407.101871 90.105221 BFGS: 14 11:58:04 -406.953280 89.124583 BFGS: 15 11:58:04 -406.803936 88.177533 BFGS: 16 11:58:05 -406.661545 87.269251 BFGS: 17 11:58:05 -406.540827 86.407826 BFGS: 18 11:58:05 -406.464892 85.610746 BFGS: 19 11:58:05 -406.454776 84.864825 BFGS: 20 11:58:05 -406.524476 84.143007 BFGS: 21 11:58:05 -406.681893 83.416854 BFGS: 22 11:58:05 -406.916173 82.677417 BFGS: 23 11:58:05 -407.181734 81.924918 BFGS: 24 11:58:06 -407.446844 81.160102 BFGS: 25 11:58:06 -407.692442 80.383753 BFGS: 26 11:58:06 -407.908089 79.596542 BFGS: 27 11:58:06 -408.088300 78.799212 BFGS: 28 11:58:06 -408.230507 77.992376 BFGS: 29 11:58:06 -408.333965 77.176604 BFGS: 30 11:58:06 -408.397071 76.366115 BFGS: 31 11:58:06 -408.420929 75.562188 BFGS: 32 11:58:07 -408.407536 74.765591 BFGS: 33 11:58:07 -408.358930 73.977057 BFGS: 34 11:58:07 -408.277650 73.196799 BFGS: 35 11:58:07 -408.165785 72.425257 BFGS: 36 11:58:07 -408.025831 71.662410 BFGS: 37 11:58:07 -407.860122 70.908207 BFGS: 38 11:58:07 -407.671396 70.162404 BFGS: 39 11:58:08 -407.461997 69.424608 BFGS: 40 11:58:08 -407.234841 68.694337 BFGS: 41 11:58:08 -406.993535 67.970785 BFGS: 42 11:58:08 -406.741665 67.253083 BFGS: 43 11:58:08 -406.483577 66.540151 BFGS: 44 11:58:08 -406.223822 65.830791 BFGS: 45 11:58:08 -405.967111 65.123819 BFGS: 46 11:58:09 -405.717866 64.418250 BFGS: 47 11:58:09 -405.480153 63.713173 BFGS: 48 11:58:09 -405.256573 63.008048 BFGS: 49 11:58:09 -405.048173 62.302977 BFGS: 50 11:58:09 -404.854523 61.598266 BFGS: 51 11:58:09 -404.673064 60.894750 BFGS: 52 11:58:09 -404.499956 60.193368 BFGS: 53 11:58:10 -404.330541 59.495415 BFGS: 54 11:58:10 -404.159845 58.801984 BFGS: 55 11:58:10 -403.982797 58.114537 BFGS: 56 11:58:10 -403.795003 57.433956 BFGS: 57 11:58:10 -403.592746 56.761288 BFGS: 58 11:58:10 -403.373101 56.097353 BFGS: 59 11:58:10 -403.133770 55.674073 BFGS: 60 11:58:10 -402.873482 55.256687 BFGS: 61 11:58:11 -402.591498 54.843671 BFGS: 62 11:58:11 -402.287500 54.434646 BFGS: 63 11:58:11 -401.961686 54.029197 BFGS: 64 11:58:11 -401.614668 53.626850 BFGS: 65 11:58:11 -401.247275 53.227173 BFGS: 66 11:58:11 -400.860384 52.829769 BFGS: 67 11:58:11 -400.455122 52.434123 BFGS: 68 11:58:11 -400.032588 51.597714 BFGS: 69 11:58:12 -399.746711 51.204623 BFGS: 70 11:58:12 -399.393756 50.811708 BFGS: 71 11:58:12 -398.999221 50.418543 BFGS: 72 11:58:12 -398.576116 50.024208 BFGS: 73 11:58:12 -398.131305 50.071830 BFGS: 74 11:58:12 -397.538518 49.233228 BFGS: 75 11:58:12 -397.101890 48.834667 BFGS: 76 11:58:13 -396.619739 48.433557 BFGS: 77 11:58:13 -396.111359 48.029451 BFGS: 78 11:58:13 -395.587327 47.621945 BFGS: 79 11:58:13 -395.054626 47.210643 BFGS: 80 11:58:13 -394.519174 46.795200 BFGS: 81 11:58:13 -393.986335 46.375456 BFGS: 82 11:58:14 -393.461420 44.613612 BFGS: 83 11:58:14 -393.311849 44.185565 BFGS: 84 11:58:14 -393.083957 43.798814 BFGS: 85 11:58:14 -392.837034 43.459271 BFGS: 86 11:58:14 -392.603900 43.120365 BFGS: 87 11:58:14 -392.400698 42.782040 BFGS: 88 11:58:14 -392.235151 42.443422 BFGS: 89 11:58:15 -392.109143 42.103829 BFGS: 90 11:58:15 -392.020677 41.762788 BFGS: 91 11:58:15 -391.965399 41.419880 BFGS: 92 11:58:15 -391.936965 41.074893 BFGS: 93 11:58:15 -391.927749 40.727673 BFGS: 94 11:58:15 -391.929546 40.377963 BFGS: 95 11:58:16 -391.933683 40.025967 BFGS: 96 11:58:16 -391.931866 39.671552 BFGS: 97 11:58:16 -391.916469 39.314739 BFGS: 98 11:58:16 -391.880854 38.955601 BFGS: 99 11:58:16 -391.819589 38.594146 BFGS: 100 11:58:16 -391.728385 38.230452 BFGS: 101 11:58:16 -391.604627 37.864525 BFGS: 102 11:58:17 -391.447255 37.498217 BFGS: 103 11:58:17 -391.257056 37.133333 BFGS: 104 11:58:17 -391.035112 36.770298 BFGS: 105 11:58:17 -390.783623 36.409410 BFGS: 106 11:58:17 -390.504786 36.051019 BFGS: 107 11:58:17 -390.201792 35.695420 BFGS: 108 11:58:18 -389.877549 35.342831 BFGS: 109 11:58:18 -389.535206 34.993433 BFGS: 110 11:58:18 -389.177595 34.647357 BFGS: 111 11:58:18 -388.807647 34.304728 BFGS: 112 11:58:18 -388.427674 33.965677 BFGS: 113 11:58:18 -388.039958 33.630181 BFGS: 114 11:58:18 -387.646313 33.298306 BFGS: 115 11:58:18 -387.248451 33.809452 BFGS: 116 11:58:19 -386.739694 32.637062 BFGS: 117 11:58:19 -386.324477 32.307042 BFGS: 118 11:58:19 -385.901676 31.981624 BFGS: 119 11:58:19 -385.473230 31.660802 BFGS: 120 11:58:19 -385.040254 31.344443 BFGS: 121 11:58:19 -384.602765 31.032539 BFGS: 122 11:58:19 -384.160380 30.725098 BFGS: 123 11:58:19 -383.712447 30.422123 BFGS: 124 11:58:20 -383.257864 30.123741 BFGS: 125 11:58:20 -382.795490 29.830048 BFGS: 126 11:58:20 -382.323979 29.541111 BFGS: 127 11:58:20 -381.842473 30.072848 BFGS: 128 11:58:20 -381.268739 28.972701 BFGS: 129 11:58:20 -380.757339 28.692227 BFGS: 130 11:58:20 -380.227836 28.417715 BFGS: 131 11:58:21 -379.680581 28.148990 BFGS: 132 11:58:21 -379.116262 27.885885 BFGS: 133 11:58:21 -378.534551 27.688298 BFGS: 134 11:58:21 -377.935901 27.505533 BFGS: 135 11:58:21 -377.320334 27.321902 BFGS: 136 11:58:21 -376.688208 27.137414 BFGS: 137 11:58:21 -376.040000 26.952088 BFGS: 138 11:58:22 -375.376399 26.765962 BFGS: 139 11:58:22 -374.698272 26.579109 BFGS: 140 11:58:22 -374.006254 26.391676 BFGS: 141 11:58:22 -373.302177 27.006061 BFGS: 142 11:58:22 -372.533078 26.010736 BFGS: 143 11:58:22 -371.807298 25.820600 BFGS: 144 11:58:22 -371.068172 26.425984 BFGS: 145 11:58:22 -370.273102 25.436386 BFGS: 146 11:58:23 -369.528656 25.247469 BFGS: 147 11:58:23 -368.778546 25.059979 BFGS: 148 11:58:23 -368.026260 24.874276 BFGS: 149 11:58:23 -367.274597 24.690541 BFGS: 150 11:58:23 -366.524963 24.508973 BFGS: 151 11:58:23 -365.778916 24.329617 BFGS: 152 11:58:23 -365.037463 24.152515 BFGS: 153 11:58:24 -364.301525 23.977654 BFGS: 154 11:58:24 -363.571658 23.805024 BFGS: 155 11:58:24 -362.848478 23.634677 BFGS: 156 11:58:24 -362.132527 23.466508 BFGS: 157 11:58:24 -361.423870 23.300602 BFGS: 158 11:58:24 -360.723070 23.136837 BFGS: 159 11:58:24 -360.030125 22.975179 BFGS: 160 11:58:25 -359.345425 22.815610 BFGS: 161 11:58:25 -358.669149 22.658056 BFGS: 162 11:58:25 -358.001500 22.502452 BFGS: 163 11:58:25 -357.342616 22.348767 BFGS: 164 11:58:25 -356.692656 22.196916 BFGS: 165 11:58:25 -356.051828 22.046844 BFGS: 166 11:58:25 -355.420233 21.898541 BFGS: 167 11:58:26 -354.798152 21.751920 BFGS: 168 11:58:26 -354.185650 21.606904 BFGS: 169 11:58:26 -353.582947 21.463454 BFGS: 170 11:58:26 -352.989970 20.969198 BFGS: 171 11:58:26 -352.429047 20.828793 BFGS: 172 11:58:26 -351.874796 20.689720 BFGS: 173 11:58:26 -351.328839 20.551862 BFGS: 174 11:58:26 -350.791977 20.415250 BFGS: 175 11:58:27 -350.265170 20.279751 BFGS: 176 11:58:27 -349.748823 20.145293 BFGS: 177 11:58:27 -349.243430 20.020015 BFGS: 178 11:58:27 -348.749059 19.909349 BFGS: 179 11:58:27 -348.265979 19.799895 BFGS: 180 11:58:27 -347.794166 19.691577 BFGS: 181 11:58:27 -347.333788 19.584253 BFGS: 182 11:58:27 -346.884564 19.477936 BFGS: 183 11:58:28 -346.446516 19.372469 BFGS: 184 11:58:28 -346.019138 19.267749 BFGS: 185 11:58:28 -345.602366 19.163715 BFGS: 186 11:58:28 -345.195492 19.060222 BFGS: 187 11:58:28 -344.798275 18.957192 BFGS: 188 11:58:28 -344.409864 18.854504 BFGS: 189 11:58:28 -344.029806 18.752049 BFGS: 190 11:58:28 -343.657179 18.649681 BFGS: 191 11:58:29 -343.291192 18.547390 BFGS: 192 11:58:29 -342.931048 18.445045 BFGS: 193 11:58:29 -342.575682 18.342505 BFGS: 194 11:58:29 -342.224017 18.239793 BFGS: 195 11:58:29 -341.875160 18.136788 BFGS: 196 11:58:29 -341.527799 18.033416 BFGS: 197 11:58:29 -341.180989 17.929664 BFGS: 198 11:58:29 -340.833581 17.825449 BFGS: 199 11:58:30 -340.484400 17.720767 BFGS: 200 11:58:30 -340.132324 17.615581 BFGS: 201 11:58:30 -339.776386 17.509906 BFGS: 202 11:58:30 -339.415418 17.403751 BFGS: 203 11:58:30 -339.048400 17.297073 BFGS: 204 11:58:30 -338.674462 17.189924 BFGS: 205 11:58:30 -338.292584 17.082345 BFGS: 206 11:58:30 -337.902042 16.974309 BFGS: 207 11:58:31 -337.502063 16.865866 BFGS: 208 11:58:31 -337.091987 16.757100 BFGS: 209 11:58:31 -336.671202 16.647998 BFGS: 210 11:58:31 -336.239316 16.538613 BFGS: 211 11:58:31 -335.795942 16.428956 BFGS: 212 11:58:31 -335.340577 16.319191 BFGS: 213 11:58:31 -334.873267 16.209225 BFGS: 214 11:58:32 -334.393694 16.099184 BFGS: 215 11:58:32 -333.902079 15.989037 BFGS: 216 11:58:32 -333.398456 15.878888 BFGS: 217 11:58:32 -332.882934 15.768763 BFGS: 218 11:58:32 -332.355936 15.658730 BFGS: 219 11:58:32 -331.817792 15.548767 BFGS: 220 11:58:32 -331.269074 15.438963 BFGS: 221 11:58:32 -330.710388 15.329324 BFGS: 222 11:58:33 -330.142425 15.219870 BFGS: 223 11:58:33 -329.565972 15.110625 BFGS: 224 11:58:33 -328.981832 15.001608 BFGS: 225 11:58:33 -328.391093 14.892868 BFGS: 226 11:58:33 -327.794590 14.784433 BFGS: 227 11:58:33 -327.193591 14.676303 BFGS: 228 11:58:33 -326.589088 14.568493 BFGS: 229 11:58:33 -325.982478 14.461020 BFGS: 230 11:58:34 -325.374800 14.353597 BFGS: 231 11:58:34 -324.767474 14.246814 BFGS: 232 11:58:34 -324.161770 14.140384 BFGS: 233 11:58:34 -323.558990 14.034325 BFGS: 234 11:58:34 -322.960283 13.928671 BFGS: 235 11:58:34 -322.367125 13.823358 BFGS: 236 11:58:34 -321.780472 13.718507 BFGS: 237 11:58:35 -321.201646 13.614078 BFGS: 238 11:58:35 -320.631666 13.510091 BFGS: 239 11:58:35 -320.071539 13.406476 BFGS: 240 11:58:35 -319.521912 13.303440 BFGS: 241 11:58:35 -318.983628 13.200917 BFGS: 242 11:58:35 -318.457183 13.098934 BFGS: 243 11:58:35 -317.942778 12.997568 BFGS: 244 11:58:35 -317.440514 12.896864 BFGS: 245 11:58:36 -316.949581 12.796951 BFGS: 246 11:58:36 -316.471279 12.697620 BFGS: 247 11:58:36 -316.006622 12.605885 BFGS: 248 11:58:36 -315.556332 12.532638 BFGS: 249 11:58:36 -315.121257 12.460668 BFGS: 250 11:58:36 -314.702155 12.390014 BFGS: 251 11:58:36 -314.299736 12.320646 BFGS: 252 11:58:36 -313.914309 12.252633 BFGS: 253 11:58:36 -313.546207 12.185964 BFGS: 254 11:58:37 -313.195503 12.120650 BFGS: 255 11:58:37 -312.861971 12.056704 BFGS: 256 11:58:37 -312.544903 11.994130 BFGS: 257 11:58:37 -312.243411 11.932939 BFGS: 258 11:58:37 -311.956168 11.873103 BFGS: 259 11:58:37 -311.681451 11.814594 BFGS: 260 11:58:37 -311.416904 11.757541 BFGS: 261 11:58:37 -311.159428 11.701895 BFGS: 262 11:58:38 -310.905951 11.647685 BFGS: 263 11:58:38 -310.653192 11.594748 BFGS: 264 11:58:38 -310.397480 11.543081 BFGS: 265 11:58:38 -310.135309 11.492511 BFGS: 266 11:58:38 -309.862965 11.443148 BFGS: 267 11:58:38 -309.576844 11.394876 BFGS: 268 11:58:38 -309.273483 11.347569 BFGS: 269 11:58:39 -308.949607 11.301240 BFGS: 270 11:58:39 -308.602111 11.255842 BFGS: 271 11:58:39 -308.228131 11.211318 BFGS: 272 11:58:39 -307.825254 11.167596 BFGS: 273 11:58:39 -307.391467 11.124564 BFGS: 274 11:58:39 -306.924826 11.082422 BFGS: 275 11:58:39 -306.424285 11.040989 BFGS: 276 11:58:39 -305.889035 11.000211 BFGS: 277 11:58:40 -305.318884 10.960081 BFGS: 278 11:58:40 -304.714208 10.920518 BFGS: 279 11:58:40 -304.076001 10.881460 BFGS: 280 11:58:40 -303.405900 10.842783 BFGS: 281 11:58:40 -302.706208 10.804467 BFGS: 282 11:58:40 -301.979441 10.766370 BFGS: 283 11:58:40 -301.229167 10.728334 BFGS: 284 11:58:40 -300.459380 10.690307 BFGS: 285 11:58:41 -299.674438 10.652076 BFGS: 286 11:58:41 -298.878867 10.613512 BFGS: 287 11:58:41 -298.077666 10.574439 BFGS: 288 11:58:41 -297.275514 10.534656 BFGS: 289 11:58:41 -296.477033 10.494022 BFGS: 290 11:58:41 -295.686672 10.452319 BFGS: 291 11:58:41 -294.908250 10.409368 BFGS: 292 11:58:41 -294.144907 10.365011 BFGS: 293 11:58:42 -293.399359 10.319153 BFGS: 294 11:58:42 -292.673470 10.271670 BFGS: 295 11:58:42 -291.968418 10.222335 BFGS: 296 11:58:42 -291.284485 10.171110 BFGS: 297 11:58:42 -290.620590 10.117909 BFGS: 298 11:58:42 -289.968310 10.062605 BFGS: 299 11:58:42 -289.329139 10.005184 BFGS: 300 11:58:42 -288.704500 9.753092 BFGS: 301 11:58:42 -288.101270 9.691819 BFGS: 302 11:58:43 -287.514987 9.628302 BFGS: 303 11:58:43 -286.946758 9.562605 BFGS: 304 11:58:43 -286.397885 9.494739 BFGS: 305 11:58:43 -285.869182 9.424832 BFGS: 306 11:58:43 -285.361459 9.353018 BFGS: 307 11:58:43 -284.875478 9.279407 BFGS: 308 11:58:43 -284.411552 9.204247 BFGS: 309 11:58:43 -283.969857 9.127812 BFGS: 310 11:58:43 -283.550508 9.050290 BFGS: 311 11:58:44 -283.153581 8.971915 BFGS: 312 11:58:44 -282.778636 8.893012 BFGS: 313 11:58:44 -282.425411 8.813835 BFGS: 314 11:58:44 -282.093450 8.734667 BFGS: 315 11:58:44 -281.782337 8.655794 BFGS: 316 11:58:44 -281.491602 8.577332 BFGS: 317 11:58:44 -281.220352 8.499829 BFGS: 318 11:58:44 -280.968233 8.423353 BFGS: 319 11:58:45 -280.734468 8.348211 BFGS: 320 11:58:45 -280.518698 8.274573 BFGS: 321 11:58:45 -280.320378 8.202630 BFGS: 322 11:58:45 -280.139066 8.132550 BFGS: 323 11:58:45 -279.974323 8.064486 BFGS: 324 11:58:45 -279.825845 7.998559 BFGS: 325 11:58:45 -279.693255 7.934872 BFGS: 326 11:58:45 -279.576293 7.873494 BFGS: 327 11:58:45 -279.474705 7.814499 BFGS: 328 11:58:46 -279.388251 7.757905 BFGS: 329 11:58:46 -279.316736 7.703719 BFGS: 330 11:58:46 -279.259661 7.664885 BFGS: 331 11:58:46 -279.216869 7.645298 BFGS: 332 11:58:46 -279.187879 7.624569 BFGS: 333 11:58:46 -279.172149 7.602867 BFGS: 334 11:58:46 -279.169613 7.580041 BFGS: 335 11:58:47 -279.179112 7.556298 BFGS: 336 11:58:47 -279.200386 7.531564 BFGS: 337 11:58:47 -279.233063 7.505858 BFGS: 338 11:58:47 -279.276586 7.479209 BFGS: 339 11:58:47 -279.330843 7.451640 BFGS: 340 11:58:47 -279.396071 7.423209 BFGS: 341 11:58:47 -279.476833 7.394125 BFGS: 342 11:58:47 -279.560230 7.363945 BFGS: 343 11:58:47 -279.645887 7.332659 BFGS: 344 11:58:48 -279.732868 7.300324 BFGS: 345 11:58:48 -279.820401 7.266946 BFGS: 346 11:58:48 -279.907715 7.232538 BFGS: 347 11:58:48 -279.993680 7.197099 BFGS: 348 11:58:48 -280.077275 7.160734 BFGS: 349 11:58:48 -280.157497 7.123431 BFGS: 350 11:58:48 -280.233268 7.085247 BFGS: 351 11:58:48 -280.303420 7.046207 BFGS: 352 11:58:48 -280.366993 7.006375 BFGS: 353 11:58:49 -280.422931 6.979113 BFGS: 354 11:58:49 -280.470164 6.963485 BFGS: 355 11:58:49 -280.507837 6.948209 BFGS: 356 11:58:49 -280.534783 6.933254 BFGS: 357 11:58:49 -280.550296 6.918430 BFGS: 358 11:58:49 -280.553230 6.903696 BFGS: 359 11:58:49 -280.542942 6.888942 BFGS: 360 11:58:49 -280.518595 6.874078 BFGS: 361 11:58:49 -280.479406 6.859014 BFGS: 362 11:58:50 -280.424775 6.843684 BFGS: 363 11:58:50 -280.353866 6.828013 BFGS: 364 11:58:50 -280.266129 6.811929 BFGS: 365 11:58:50 -280.161078 6.795372 BFGS: 366 11:58:50 -280.038084 6.778291 BFGS: 367 11:58:50 -279.896773 6.760642 BFGS: 368 11:58:50 -279.736756 6.742372 BFGS: 369 11:58:50 -279.557469 6.723488 BFGS: 370 11:58:50 -279.358653 6.703954 BFGS: 371 11:58:50 -279.139975 6.683760 BFGS: 372 11:58:51 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-156.376096 0.030207 BFGS: 9904 12:15:39 -156.341438 0.030374 BFGS: 9905 12:15:39 -156.357278 0.030189 BFGS: 9906 12:15:39 -156.484280 0.031545 BFGS: 9907 12:15:39 -156.424620 0.030806 BFGS: 9908 12:15:39 -156.297743 0.030884 BFGS: 9909 12:15:39 -156.361925 0.030135 BFGS: 9910 12:15:40 -156.488914 0.031601 BFGS: 9911 12:15:40 -156.429149 0.030861 BFGS: 9912 12:15:40 -156.302246 0.030831 BFGS: 9913 12:15:40 -156.366331 0.030084 BFGS: 9914 12:15:40 -156.493348 0.031655 BFGS: 9915 12:15:40 -156.433464 0.030914 BFGS: 9916 12:15:40 -156.306527 0.030781 BFGS: 9917 12:15:40 -156.375064 0.030194 BFGS: 9918 12:15:40 -156.340400 0.030386 BFGS: 9919 12:15:40 -156.356250 0.030201 BFGS: 9920 12:15:41 -156.483287 0.031532 BFGS: 9921 12:15:41 -156.423636 0.030793 BFGS: 9922 12:15:41 -156.296727 0.030896 BFGS: 9923 12:15:41 -156.360951 0.030146 BFGS: 9924 12:15:41 -156.487971 0.031589 BFGS: 9925 12:15:41 -156.428216 0.030849 BFGS: 9926 12:15:41 -156.305830 0.029342 BFGS: 9927 12:15:41 -156.179045 0.032262 BFGS: 9928 12:15:41 -156.246037 0.031485 BFGS: 9929 12:15:41 -156.372953 0.030169 BFGS: 9930 12:15:41 -156.316031 0.029467 BFGS: 9931 12:15:42 -156.189191 0.032145 BFGS: 9932 12:15:42 -156.255965 0.031369 BFGS: 9933 12:15:42 -156.382903 0.030291 BFGS: 9934 12:15:42 -156.321187 0.030610 BFGS: 9935 12:15:42 -156.355865 0.029958 BFGS: 9936 12:15:42 -156.337161 0.030423 BFGS: 9937 12:15:42 -156.344647 0.030336 BFGS: 9938 12:15:42 -156.471641 0.031389 BFGS: 9939 12:15:42 -156.412291 0.030654 BFGS: 9940 12:15:42 -156.285444 0.031026 BFGS: 9941 12:15:43 -156.349911 0.030275 BFGS: 9942 12:15:43 -156.476900 0.031453 BFGS: 9943 12:15:43 -156.417427 0.030717 BFGS: 9944 12:15:43 -156.290531 0.030967 BFGS: 9945 12:15:43 -156.354900 0.030217 BFGS: 9946 12:15:43 -156.481929 0.031514 BFGS: 9947 12:15:43 -156.422317 0.030777 BFGS: 9948 12:15:43 -156.295376 0.030910 BFGS: 9949 12:15:43 -156.359650 0.030161 BFGS: 9950 12:15:43 -156.486713 0.031573 BFGS: 9951 12:15:44 -156.426970 0.030834 BFGS: 9952 12:15:44 -156.299990 0.030857 BFGS: 9953 12:15:44 -156.364172 0.030109 BFGS: 9954 12:15:44 -156.491268 0.031629 BFGS: 9955 12:15:44 -156.431401 0.030889 BFGS: 9956 12:15:44 -156.304386 0.030806 BFGS: 9957 12:15:44 -156.373017 0.030169 BFGS: 9958 12:15:44 -156.338335 0.030410 BFGS: 9959 12:15:44 -156.354207 0.030225 BFGS: 9960 12:15:44 -156.481317 0.031507 BFGS: 9961 12:15:45 -156.421683 0.030769 BFGS: 9962 12:15:45 -156.294701 0.030918 BFGS: 9963 12:15:45 -156.359013 0.030169 BFGS: 9964 12:15:45 -156.486113 0.031565 BFGS: 9965 12:15:45 -156.426369 0.030826 BFGS: 9966 12:15:45 -156.299359 0.030864 BFGS: 9967 12:15:45 -156.368112 0.030108 BFGS: 9968 12:15:45 -156.333435 0.030467 BFGS: 9969 12:15:45 -156.349335 0.030282 BFGS: 9970 12:15:45 -156.476437 0.031446 BFGS: 9971 12:15:46 -156.416925 0.030710 BFGS: 9972 12:15:46 -156.289944 0.030973 BFGS: 9973 12:15:46 -156.354372 0.030223 BFGS: 9974 12:15:46 -156.481478 0.031507 BFGS: 9975 12:15:46 -156.421844 0.030770 BFGS: 9976 12:15:46 -156.294828 0.030916 BFGS: 9977 12:15:46 -156.359155 0.030167 BFGS: 9978 12:15:46 -156.486293 0.031566 BFGS: 9979 12:15:46 -156.426529 0.030828 BFGS: 9980 12:15:46 -156.299477 0.030862 BFGS: 9981 12:15:46 -156.363709 0.030114 BFGS: 9982 12:15:47 -156.490875 0.031623 BFGS: 9983 12:15:47 -156.430988 0.030883 BFGS: 9984 12:15:47 -156.303904 0.030811 BFGS: 9985 12:15:47 -156.372584 0.030163 BFGS: 9986 12:15:47 -156.337885 0.030415 BFGS: 9987 12:15:47 -156.353770 0.030230 BFGS: 9988 12:15:47 -156.480948 0.031501 BFGS: 9989 12:15:47 -156.421294 0.030763 BFGS: 9990 12:15:47 -156.294242 0.030923 BFGS: 9991 12:15:47 -156.358602 0.030174 BFGS: 9992 12:15:48 -156.485769 0.031560 BFGS: 9993 12:15:48 -156.426006 0.030821 BFGS: 9994 12:15:48 -156.298927 0.030869 BFGS: 9995 12:15:48 -156.363187 0.030120 BFGS: 9996 12:15:48 -156.490382 0.031616 BFGS: 9997 12:15:48 -156.430495 0.030876 BFGS: 9998 12:15:48 -156.303385 0.030817 BFGS: 9999 12:15:48 -156.367553 0.030069 BFGS: 10000 12:15:48 -156.494775 0.031670 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0008121165421222912 eV/Angstrom Maximum stress component: 0.00015048694362134775 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 = [[3.74998700e-01 0.00000000e+00 9.99984430e-01] [6.25001300e-01 1.00000000e+00 1.55700181e-05] [8.74998700e-01 5.00000000e-01 9.99984430e-01] [1.25001300e-01 5.00000000e-01 1.55700181e-05] [8.74987174e-01 4.14887310e-18 4.60154069e-06] [1.25012826e-01 1.00000000e+00 9.99995398e-01] [3.74987174e-01 5.00000000e-01 4.60154065e-06] [6.25012826e-01 5.00000000e-01 9.99995398e-01] [1.25039288e-01 7.49989937e-01 5.00067344e-01] [8.74960712e-01 7.49989937e-01 4.99932656e-01] [6.25039288e-01 2.49989937e-01 5.00067344e-01] [3.74960712e-01 2.49989937e-01 4.99932656e-01] [8.74960712e-01 2.50010063e-01 4.99932656e-01] [1.25039288e-01 2.50010063e-01 5.00067344e-01] [3.74960712e-01 7.50010063e-01 4.99932656e-01] [6.25039288e-01 7.50010063e-01 5.00067344e-01]] cellpar = Cell([[26.776989142108974, 2.9646764803664354e-14, -26.64342643353205], [1.0671635043637069e-15, 18.89594789283036, 1.8992335049172432e-14], [3.0386954183117774, 4.657433187627704e-15, 16.427913628612934]]) forces = [[ 6.32580698e-04 7.39308777e-19 -4.37721074e-05] [-6.32580698e-04 -7.39308777e-19 4.37721074e-05] [ 6.32580698e-04 7.39308777e-19 -4.37721074e-05] [-6.32580698e-04 -7.39308777e-19 4.37721074e-05] [ 8.12116542e-04 9.39913385e-19 -1.94924172e-04] [-8.12116542e-04 -9.39913385e-19 1.94924172e-04] [ 8.12116542e-04 9.39913385e-19 -1.94924172e-04] [-8.12116542e-04 -9.39913385e-19 1.94924172e-04] [-7.97232320e-04 1.42884796e-04 1.53205353e-04] [ 7.97232320e-04 1.42884796e-04 -1.53205353e-04] [-7.97232320e-04 1.42884796e-04 1.53205353e-04] [ 7.97232320e-04 1.42884796e-04 -1.53205353e-04] [ 7.97232320e-04 -1.42884796e-04 -1.53205353e-04] [-7.97232320e-04 -1.42884796e-04 1.53205353e-04] [ 7.97232320e-04 -1.42884796e-04 -1.53205353e-04] [-7.97232320e-04 -1.42884796e-04 1.53205353e-04]] stress = [-1.36770856e-04 -1.50486944e-04 -1.41324250e-04 -1.63676472e-20 1.66999402e-05 2.41159227e-20] energy per atom = -9.78092345411146 =============================================== 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_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.