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_SayleCatlowMaphanga_2005_MnO__SM_757974494010_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 15:20:41 323.492296 232.438417 BFGS: 1 15:20:41 166.968712 156.378019 BFGS: 2 15:20:41 135.022059 142.475108 BFGS: 3 15:20:41 117.139967 134.440445 BFGS: 4 15:20:41 101.044155 129.446837 BFGS: 5 15:20:41 87.859133 130.224849 BFGS: 6 15:20:41 75.948328 123.431174 BFGS: 7 15:20:41 65.824175 118.567136 BFGS: 8 15:20:41 55.679051 113.666652 BFGS: 9 15:20:41 45.688673 108.795791 BFGS: 10 15:20:41 35.967354 104.033423 BFGS: 11 15:20:41 27.347401 99.845218 BFGS: 12 15:20:41 18.215013 95.453388 BFGS: 13 15:20:41 9.478322 91.459630 BFGS: 14 15:20:41 0.880909 87.746832 BFGS: 15 15:20:41 -7.769706 84.087815 BFGS: 16 15:20:41 -16.433984 80.369178 BFGS: 17 15:20:41 -24.962291 76.552562 BFGS: 18 15:20:41 -33.177643 72.686075 BFGS: 19 15:20:41 -40.930688 68.849745 BFGS: 20 15:20:41 -48.124350 65.118994 BFGS: 21 15:20:41 -54.710612 61.549066 BFGS: 22 15:20:41 -60.682882 58.173228 BFGS: 23 15:20:41 -65.534186 55.324661 BFGS: 24 15:20:41 -69.742872 52.752769 BFGS: 25 15:20:41 -73.690053 50.248743 BFGS: 26 15:20:41 -77.112759 48.003525 BFGS: 27 15:20:41 -80.101900 45.976702 BFGS: 28 15:20:41 -82.730723 44.135833 BFGS: 29 15:20:41 -85.057389 42.454528 BFGS: 30 15:20:41 -86.999804 41.004501 BFGS: 31 15:20:41 -88.894001 39.551582 BFGS: 32 15:20:41 -90.603371 38.204056 BFGS: 33 15:20:41 -92.151358 36.949674 BFGS: 34 15:20:41 -93.475005 35.842352 BFGS: 35 15:20:41 -94.785279 34.724339 BFGS: 36 15:20:41 -95.989704 33.671058 BFGS: 37 15:20:41 -97.098570 32.676575 BFGS: 38 15:20:41 -98.122128 31.735698 BFGS: 39 15:20:41 -99.068896 30.843873 BFGS: 40 15:20:41 -99.904230 30.031184 BFGS: 41 15:20:41 -100.687713 29.250429 BFGS: 42 15:20:41 -101.471488 28.461390 BFGS: 43 15:20:41 -102.206306 27.705026 BFGS: 44 15:20:41 -102.895285 26.979329 BFGS: 45 15:20:41 -103.559499 26.270259 BFGS: 46 15:20:41 -104.201110 25.574722 BFGS: 47 15:20:41 -104.820148 24.894066 BFGS: 48 15:20:41 -105.416311 24.227924 BFGS: 49 15:20:41 -105.990355 23.575460 BFGS: 50 15:20:41 -106.544548 22.935930 BFGS: 51 15:20:41 -107.077973 22.310390 BFGS: 52 15:20:41 -107.591413 21.698537 BFGS: 53 15:20:41 -108.085153 21.100108 BFGS: 54 15:20:41 -108.560309 20.514879 BFGS: 55 15:20:41 -109.016269 19.942638 BFGS: 56 15:20:41 -109.454866 19.383177 BFGS: 57 15:20:41 -109.876115 18.836304 BFGS: 58 15:20:41 -110.279968 18.301840 BFGS: 59 15:20:41 -110.667387 17.779588 BFGS: 60 15:20:41 -111.038600 17.269311 BFGS: 61 15:20:41 -111.395070 16.771003 BFGS: 62 15:20:41 -111.736756 16.284455 BFGS: 63 15:20:41 -112.064235 15.809463 BFGS: 64 15:20:41 -112.377423 15.345830 BFGS: 65 15:20:41 -112.676981 14.893368 BFGS: 66 15:20:41 -112.963551 14.451884 BFGS: 67 15:20:41 -113.236968 14.021192 BFGS: 68 15:20:41 -113.497892 13.601106 BFGS: 69 15:20:41 -113.747210 13.191450 BFGS: 70 15:20:41 -113.984760 12.792020 BFGS: 71 15:20:41 -114.211580 12.402654 BFGS: 72 15:20:41 -114.427206 12.023168 BFGS: 73 15:20:41 -114.632327 11.653371 BFGS: 74 15:20:41 -114.827484 11.293074 BFGS: 75 15:20:41 -115.013363 10.942105 BFGS: 76 15:20:41 -115.189658 10.600280 BFGS: 77 15:20:41 -115.357140 10.267417 BFGS: 78 15:20:41 -115.515932 9.943333 BFGS: 79 15:20:41 -115.666052 9.627847 BFGS: 80 15:20:41 -115.808308 9.320778 BFGS: 81 15:20:41 -115.942901 9.021947 BFGS: 82 15:20:41 -116.070065 8.731170 BFGS: 83 15:20:41 -116.190011 8.448270 BFGS: 84 15:20:41 -116.302282 8.173063 BFGS: 85 15:20:41 -116.408643 7.905377 BFGS: 86 15:20:41 -116.509149 7.645026 BFGS: 87 15:20:41 -116.603705 7.429068 BFGS: 88 15:20:41 -116.692752 7.333907 BFGS: 89 15:20:41 -116.776619 7.240358 BFGS: 90 15:20:41 -116.855854 7.148365 BFGS: 91 15:20:41 -116.930440 7.057914 BFGS: 92 15:20:41 -117.001145 6.968953 BFGS: 93 15:20:41 -117.068126 6.881447 BFGS: 94 15:20:41 -117.131792 6.795349 BFGS: 95 15:20:41 -117.192278 6.710610 BFGS: 96 15:20:41 -117.250503 6.627173 BFGS: 97 15:20:41 -117.306718 6.544970 BFGS: 98 15:20:41 -117.361096 6.463951 BFGS: 99 15:20:41 -117.414263 6.384033 BFGS: 100 15:20:41 -117.466463 6.305150 BFGS: 101 15:20:41 -117.518659 6.227219 BFGS: 102 15:20:41 -117.570127 6.150191 BFGS: 103 15:20:41 -117.622733 6.073962 BFGS: 104 15:20:41 -117.675857 5.998478 BFGS: 105 15:20:41 -117.730467 5.923661 BFGS: 106 15:20:41 -117.786462 5.849384 BFGS: 107 15:20:41 -117.844049 5.775748 BFGS: 108 15:20:41 -117.902867 5.702653 BFGS: 109 15:20:41 -117.963983 5.630048 BFGS: 110 15:20:41 -118.026898 5.557932 BFGS: 111 15:20:41 -118.091351 5.486318 BFGS: 112 15:20:41 -118.156937 5.415219 BFGS: 113 15:20:41 -118.224392 5.344655 BFGS: 114 15:20:41 -118.292772 5.274682 BFGS: 115 15:20:41 -118.361750 5.205357 BFGS: 116 15:20:41 -118.430651 5.136750 BFGS: 117 15:20:41 -118.498837 5.068945 BFGS: 118 15:20:41 -118.565857 5.002000 BFGS: 119 15:20:41 -118.631119 4.935999 BFGS: 120 15:20:41 -118.693986 4.871003 BFGS: 121 15:20:41 -118.753830 4.807079 BFGS: 122 15:20:41 -118.809824 4.744295 BFGS: 123 15:20:41 -118.860816 4.682700 BFGS: 124 15:20:41 -118.907137 4.622541 BFGS: 125 15:20:41 -118.947750 4.563972 BFGS: 126 15:20:41 -118.981929 4.506994 BFGS: 127 15:20:41 -119.009648 4.451595 BFGS: 128 15:20:41 -119.030050 4.397762 BFGS: 129 15:20:41 -119.043489 4.345456 BFGS: 130 15:20:41 -119.049909 4.432082 BFGS: 131 15:20:41 -119.043646 4.245109 BFGS: 132 15:20:41 -119.033625 4.197099 BFGS: 133 15:20:41 -119.015743 4.150483 BFGS: 134 15:20:41 -118.990787 4.105203 BFGS: 135 15:20:41 -118.958615 4.061218 BFGS: 136 15:20:41 -118.919450 4.018478 BFGS: 137 15:20:41 -118.873492 3.976934 BFGS: 138 15:20:41 -118.820833 3.936537 BFGS: 139 15:20:41 -118.761368 3.815209 BFGS: 140 15:20:41 -118.697533 3.776951 BFGS: 141 15:20:41 -118.627638 3.739702 BFGS: 142 15:20:41 -118.552057 3.703397 BFGS: 143 15:20:41 -118.470968 3.667986 BFGS: 144 15:20:41 -118.384288 3.633410 BFGS: 145 15:20:41 -118.293033 3.599612 BFGS: 146 15:20:41 -118.196945 3.566539 BFGS: 147 15:20:41 -118.096392 3.534136 BFGS: 148 15:20:41 -117.991834 3.584769 BFGS: 149 15:20:41 -117.881076 3.470966 BFGS: 150 15:20:41 -117.768037 3.444941 BFGS: 151 15:20:41 -117.651230 3.516966 BFGS: 152 15:20:41 -117.528503 3.401878 BFGS: 153 15:20:41 -117.404466 3.380393 BFGS: 154 15:20:41 -117.277238 3.358963 BFGS: 155 15:20:41 -117.146783 3.337595 BFGS: 156 15:20:41 -117.013399 3.316300 BFGS: 157 15:20:41 -116.877391 3.295087 BFGS: 158 15:20:41 -116.738264 3.273973 BFGS: 159 15:20:41 -116.596941 3.252953 BFGS: 160 15:20:42 -116.452723 3.232049 BFGS: 161 15:20:42 -116.306264 3.211257 BFGS: 162 15:20:42 -116.157310 3.190591 BFGS: 163 15:20:42 -116.006133 3.170055 BFGS: 164 15:20:42 -115.852424 3.149655 BFGS: 165 15:20:42 -115.696960 3.129396 BFGS: 166 15:20:42 -115.539217 3.109285 BFGS: 167 15:20:42 -115.379413 3.089322 BFGS: 168 15:20:42 -115.217490 3.069511 BFGS: 169 15:20:42 -115.053473 3.049854 BFGS: 170 15:20:42 -114.887379 3.030353 BFGS: 171 15:20:42 -114.719120 3.011009 BFGS: 172 15:20:42 -114.548722 2.991824 BFGS: 173 15:20:42 -114.376447 2.972796 BFGS: 174 15:20:42 -114.202124 2.953926 BFGS: 175 15:20:42 -114.025752 2.935212 BFGS: 176 15:20:42 -113.847151 2.916655 BFGS: 177 15:20:42 -113.666124 2.708378 BFGS: 178 15:20:42 -113.485940 2.690754 BFGS: 179 15:20:42 -113.303626 2.673284 BFGS: 180 15:20:42 -113.119199 2.655959 BFGS: 181 15:20:42 -112.932609 2.638775 BFGS: 182 15:20:42 -112.744132 2.621732 BFGS: 183 15:20:42 -112.553399 2.604827 BFGS: 184 15:20:42 -112.360791 2.588056 BFGS: 185 15:20:42 -112.166108 2.571418 BFGS: 186 15:20:42 -111.969555 2.554890 BFGS: 187 15:20:42 -111.770745 2.538507 BFGS: 188 15:20:42 -111.569909 2.522245 BFGS: 189 15:20:42 -111.367050 2.506103 BFGS: 190 15:20:42 -111.161670 2.490112 BFGS: 191 15:20:42 -110.954818 2.474201 BFGS: 192 15:20:42 -110.746016 2.458401 BFGS: 193 15:20:42 -110.535098 2.442721 BFGS: 194 15:20:42 -110.322906 2.613862 BFGS: 195 15:20:42 -110.104435 2.411323 BFGS: 196 15:20:42 -109.886559 2.395612 BFGS: 197 15:20:42 -109.667509 2.380005 BFGS: 198 15:20:42 -109.446758 2.364515 BFGS: 199 15:20:42 -109.224751 2.349106 BFGS: 200 15:20:42 -109.001160 2.333793 BFGS: 201 15:20:42 -108.776277 2.318572 BFGS: 202 15:20:42 -108.550160 2.303439 BFGS: 203 15:20:42 -108.323076 2.288394 BFGS: 204 15:20:42 -108.094525 2.273466 BFGS: 205 15:20:42 -107.865380 2.258589 BFGS: 206 15:20:42 -107.635117 2.243800 BFGS: 207 15:20:42 -107.404031 2.229099 BFGS: 208 15:20:42 -107.172394 2.214462 BFGS: 209 15:20:42 -106.940107 2.199900 BFGS: 210 15:20:42 -106.707253 2.185412 BFGS: 211 15:20:42 -106.473916 2.170997 BFGS: 212 15:20:42 -106.240104 2.156659 BFGS: 213 15:20:42 -106.005698 2.142397 BFGS: 214 15:20:42 -105.771468 2.128190 BFGS: 215 15:20:42 -105.536924 2.114053 BFGS: 216 15:20:42 -105.302431 2.099979 BFGS: 217 15:20:42 -105.068074 2.085965 BFGS: 218 15:20:42 -104.833851 2.072013 BFGS: 219 15:20:42 -104.599821 2.058120 BFGS: 220 15:20:42 -104.366086 2.044286 BFGS: 221 15:20:42 -104.132514 2.030510 BFGS: 222 15:20:42 -103.899565 2.016789 BFGS: 223 15:20:42 -103.667023 2.003124 BFGS: 224 15:20:42 -103.434961 1.989513 BFGS: 225 15:20:42 -103.203721 1.975952 BFGS: 226 15:20:42 -102.973180 1.962441 BFGS: 227 15:20:42 -102.743402 1.948979 BFGS: 228 15:20:42 -102.514443 1.935565 BFGS: 229 15:20:42 -102.286344 1.922198 BFGS: 230 15:20:42 -102.058888 1.908886 BFGS: 231 15:20:42 -101.832642 1.895612 BFGS: 232 15:20:42 -101.607434 1.882382 BFGS: 233 15:20:42 -101.383298 1.869194 BFGS: 234 15:20:42 -101.160256 1.856048 BFGS: 235 15:20:42 -100.938337 1.842943 BFGS: 236 15:20:42 -100.717592 1.829879 BFGS: 237 15:20:42 -100.498033 1.830836 BFGS: 238 15:20:42 -100.279712 1.836772 BFGS: 239 15:20:42 -100.062630 1.842361 BFGS: 240 15:20:42 -99.846828 1.847606 BFGS: 241 15:20:42 -99.632245 1.852515 BFGS: 242 15:20:42 -99.419063 1.857096 BFGS: 243 15:20:42 -99.207206 1.861356 BFGS: 244 15:20:42 -98.996712 1.865300 BFGS: 245 15:20:42 -98.787587 1.868938 BFGS: 246 15:20:42 -98.579831 1.872276 BFGS: 247 15:20:42 -98.373470 1.875323 BFGS: 248 15:20:42 -98.168333 1.878082 BFGS: 249 15:20:42 -97.964782 1.880568 BFGS: 250 15:20:42 -97.762650 1.882784 BFGS: 251 15:20:42 -97.561940 1.884739 BFGS: 252 15:20:42 -97.362662 1.886441 BFGS: 253 15:20:42 -97.164632 1.887896 BFGS: 254 15:20:42 -96.968213 1.889113 BFGS: 255 15:20:42 -96.773228 1.890100 BFGS: 256 15:20:42 -96.579512 1.890862 BFGS: 257 15:20:42 -96.387413 1.891409 BFGS: 258 15:20:42 -96.196491 1.891745 BFGS: 259 15:20:42 -96.007273 1.891879 BFGS: 260 15:20:42 -95.819497 1.891818 BFGS: 261 15:20:42 -95.633171 1.891568 BFGS: 262 15:20:42 -95.448108 1.891135 BFGS: 263 15:20:42 -95.264666 1.890525 BFGS: 264 15:20:42 -95.082668 1.889745 BFGS: 265 15:20:42 -94.901918 1.888802 BFGS: 266 15:20:42 -94.722795 1.887700 BFGS: 267 15:20:42 -94.545113 1.886443 BFGS: 268 15:20:42 -94.368864 1.885041 BFGS: 269 15:20:42 -94.194053 1.883494 BFGS: 270 15:20:42 -94.020680 1.881808 BFGS: 271 15:20:42 -93.848743 1.879989 BFGS: 272 15:20:42 -93.678247 1.878040 BFGS: 273 15:20:42 -93.509018 1.875962 BFGS: 274 15:20:42 -93.341394 1.873766 BFGS: 275 15:20:42 -93.175202 1.871449 BFGS: 276 15:20:42 -93.010452 1.869018 BFGS: 277 15:20:42 -92.847140 1.866474 BFGS: 278 15:20:42 -92.685274 1.863820 BFGS: 279 15:20:42 -92.524668 1.861060 BFGS: 280 15:20:42 -92.365676 1.858193 BFGS: 281 15:20:42 -92.208137 1.855223 BFGS: 282 15:20:42 -92.051935 1.852154 BFGS: 283 15:20:42 -91.897279 1.848983 BFGS: 284 15:20:42 -91.744075 1.845714 BFGS: 285 15:20:42 -91.592304 1.842348 BFGS: 286 15:20:42 -91.441990 1.838887 BFGS: 287 15:20:42 -91.293129 1.835329 BFGS: 288 15:20:42 -91.145670 1.831680 BFGS: 289 15:20:42 -90.999723 1.827935 BFGS: 290 15:20:42 -90.855214 1.824099 BFGS: 291 15:20:42 -90.712178 1.820168 BFGS: 292 15:20:42 -90.570598 1.816147 BFGS: 293 15:20:42 -90.430304 1.812035 BFGS: 294 15:20:42 -90.291641 1.807827 BFGS: 295 15:20:42 -90.154282 1.803522 BFGS: 296 15:20:42 -90.018547 1.799131 BFGS: 297 15:20:42 -89.884270 1.794646 BFGS: 298 15:20:42 -89.751469 1.790067 BFGS: 299 15:20:42 -89.619951 1.785390 BFGS: 300 15:20:42 -89.490071 1.780623 BFGS: 301 15:20:42 -89.361652 1.775762 BFGS: 302 15:20:42 -89.234682 1.770805 BFGS: 303 15:20:42 -89.109018 1.765749 BFGS: 304 15:20:42 -88.984829 1.760587 BFGS: 305 15:20:42 -88.862236 1.755340 BFGS: 306 15:20:42 -88.741090 1.749994 BFGS: 307 15:20:42 -88.621389 1.744550 BFGS: 308 15:20:42 -88.503119 1.739007 BFGS: 309 15:20:42 -88.386296 1.733364 BFGS: 310 15:20:42 -88.270896 1.727620 BFGS: 311 15:20:42 -88.156916 1.721777 BFGS: 312 15:20:42 -88.044353 1.715831 BFGS: 313 15:20:42 -87.933045 1.709785 BFGS: 314 15:20:42 -87.823243 1.703634 BFGS: 315 15:20:43 -87.714713 1.697374 BFGS: 316 15:20:43 -87.607715 1.691020 BFGS: 317 15:20:43 -87.502098 1.684562 BFGS: 318 15:20:43 -87.397837 1.678001 BFGS: 319 15:20:43 -87.294918 1.671336 BFGS: 320 15:20:43 -87.193339 1.664567 BFGS: 321 15:20:43 -87.093077 1.657695 BFGS: 322 15:20:43 -86.993963 1.650720 BFGS: 323 15:20:43 -86.896306 1.643640 BFGS: 324 15:20:43 -86.799922 1.636455 BFGS: 325 15:20:43 -86.704803 1.629167 BFGS: 326 15:20:43 -86.610937 1.621774 BFGS: 327 15:20:43 -86.518148 1.614277 BFGS: 328 15:20:43 -86.426726 1.606677 BFGS: 329 15:20:43 -86.336510 1.598975 BFGS: 330 15:20:43 -86.247478 1.591168 BFGS: 331 15:20:43 -86.159609 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0.007514 BFGS: 9770 15:21:42 -69.197851 0.006871 BFGS: 9771 15:21:42 -69.276305 0.007522 BFGS: 9772 15:21:42 -69.235012 0.006856 BFGS: 9773 15:21:42 -69.156609 0.007514 BFGS: 9774 15:21:42 -69.197851 0.006871 BFGS: 9775 15:21:42 -69.276305 0.007522 BFGS: 9776 15:21:42 -69.235012 0.006856 BFGS: 9777 15:21:42 -69.156608 0.007514 BFGS: 9778 15:21:42 -69.197850 0.006871 BFGS: 9779 15:21:42 -69.276304 0.007522 BFGS: 9780 15:21:42 -69.235012 0.006856 BFGS: 9781 15:21:42 -69.156608 0.007514 BFGS: 9782 15:21:42 -69.197850 0.006871 BFGS: 9783 15:21:42 -69.276307 0.007522 BFGS: 9784 15:21:42 -69.235013 0.006856 BFGS: 9785 15:21:42 -69.156607 0.007514 BFGS: 9786 15:21:42 -69.197850 0.006871 BFGS: 9787 15:21:42 -69.276306 0.007522 BFGS: 9788 15:21:42 -69.235012 0.006856 BFGS: 9789 15:21:42 -69.156607 0.007514 BFGS: 9790 15:21:43 -69.197850 0.006871 BFGS: 9791 15:21:43 -69.276307 0.007522 BFGS: 9792 15:21:43 -69.235013 0.006856 BFGS: 9793 15:21:43 -69.156605 0.007514 BFGS: 9794 15:21:43 -69.197850 0.006871 BFGS: 9795 15:21:43 -69.276307 0.007522 BFGS: 9796 15:21:43 -69.235013 0.006856 BFGS: 9797 15:21:43 -69.156606 0.007514 BFGS: 9798 15:21:43 -69.197850 0.006871 BFGS: 9799 15:21:43 -69.276308 0.007522 BFGS: 9800 15:21:43 -69.235013 0.006856 BFGS: 9801 15:21:43 -69.156605 0.007514 BFGS: 9802 15:21:43 -69.197850 0.006871 BFGS: 9803 15:21:43 -69.276308 0.007522 BFGS: 9804 15:21:43 -69.235013 0.006856 BFGS: 9805 15:21:43 -69.156606 0.007514 BFGS: 9806 15:21:43 -69.197850 0.006871 BFGS: 9807 15:21:43 -69.276308 0.007522 BFGS: 9808 15:21:43 -69.235013 0.006856 BFGS: 9809 15:21:43 -69.156606 0.007514 BFGS: 9810 15:21:43 -69.197850 0.006871 BFGS: 9811 15:21:43 -69.276310 0.007522 BFGS: 9812 15:21:43 -69.235014 0.006856 BFGS: 9813 15:21:43 -69.156605 0.007514 BFGS: 9814 15:21:43 -69.197850 0.006871 BFGS: 9815 15:21:43 -69.276310 0.007522 BFGS: 9816 15:21:43 -69.235014 0.006856 BFGS: 9817 15:21:43 -69.156605 0.007514 BFGS: 9818 15:21:43 -69.197850 0.006871 BFGS: 9819 15:21:43 -69.276310 0.007522 BFGS: 9820 15:21:43 -69.235014 0.006856 BFGS: 9821 15:21:43 -69.156605 0.007514 BFGS: 9822 15:21:43 -69.197850 0.006871 BFGS: 9823 15:21:43 -69.276308 0.007522 BFGS: 9824 15:21:43 -69.235013 0.006856 BFGS: 9825 15:21:43 -69.156605 0.007514 BFGS: 9826 15:21:43 -69.197850 0.006871 BFGS: 9827 15:21:43 -69.276309 0.007522 BFGS: 9828 15:21:43 -69.235014 0.006856 BFGS: 9829 15:21:43 -69.156605 0.007514 BFGS: 9830 15:21:43 -69.197850 0.006871 BFGS: 9831 15:21:43 -69.276310 0.007522 BFGS: 9832 15:21:43 -69.235014 0.006856 BFGS: 9833 15:21:43 -69.156604 0.007514 BFGS: 9834 15:21:43 -69.197850 0.006871 BFGS: 9835 15:21:43 -69.276311 0.007522 BFGS: 9836 15:21:43 -69.235014 0.006856 BFGS: 9837 15:21:43 -69.156604 0.007514 BFGS: 9838 15:21:43 -69.197849 0.006871 BFGS: 9839 15:21:43 -69.276310 0.007522 BFGS: 9840 15:21:43 -69.235014 0.006856 BFGS: 9841 15:21:43 -69.156604 0.007514 BFGS: 9842 15:21:43 -69.197850 0.006871 BFGS: 9843 15:21:43 -69.276311 0.007522 BFGS: 9844 15:21:43 -69.235014 0.006856 BFGS: 9845 15:21:43 -69.156603 0.007514 BFGS: 9846 15:21:43 -69.197849 0.006871 BFGS: 9847 15:21:43 -69.276311 0.007522 BFGS: 9848 15:21:43 -69.235014 0.006856 BFGS: 9849 15:21:43 -69.156604 0.007514 BFGS: 9850 15:21:43 -69.197849 0.006871 BFGS: 9851 15:21:43 -69.276311 0.007522 BFGS: 9852 15:21:43 -69.235014 0.006856 BFGS: 9853 15:21:43 -69.156602 0.007514 BFGS: 9854 15:21:43 -69.197849 0.006871 BFGS: 9855 15:21:43 -69.276313 0.007523 BFGS: 9856 15:21:43 -69.235015 0.006856 BFGS: 9857 15:21:43 -69.156602 0.007514 BFGS: 9858 15:21:43 -69.197849 0.006871 BFGS: 9859 15:21:43 -69.276314 0.007523 BFGS: 9860 15:21:43 -69.235015 0.006856 BFGS: 9861 15:21:43 -69.156601 0.007514 BFGS: 9862 15:21:43 -69.197849 0.006871 BFGS: 9863 15:21:43 -69.276313 0.007523 BFGS: 9864 15:21:43 -69.235015 0.006856 BFGS: 9865 15:21:43 -69.156601 0.007514 BFGS: 9866 15:21:43 -69.197849 0.006871 BFGS: 9867 15:21:43 -69.276314 0.007523 BFGS: 9868 15:21:43 -69.235015 0.006856 BFGS: 9869 15:21:43 -69.156601 0.007514 BFGS: 9870 15:21:43 -69.197849 0.006871 BFGS: 9871 15:21:43 -69.276314 0.007523 BFGS: 9872 15:21:43 -69.235015 0.006856 BFGS: 9873 15:21:43 -69.156600 0.007514 BFGS: 9874 15:21:43 -69.197848 0.006871 BFGS: 9875 15:21:43 -69.276314 0.007523 BFGS: 9876 15:21:43 -69.235015 0.006856 BFGS: 9877 15:21:43 -69.156599 0.007514 BFGS: 9878 15:21:43 -69.197848 0.006871 BFGS: 9879 15:21:43 -69.276315 0.007523 BFGS: 9880 15:21:43 -69.235015 0.006856 BFGS: 9881 15:21:43 -69.156599 0.007514 BFGS: 9882 15:21:43 -69.197848 0.006871 BFGS: 9883 15:21:43 -69.276314 0.007523 BFGS: 9884 15:21:43 -69.235015 0.006856 BFGS: 9885 15:21:43 -69.156599 0.007514 BFGS: 9886 15:21:43 -69.197848 0.006871 BFGS: 9887 15:21:43 -69.276314 0.007523 BFGS: 9888 15:21:43 -69.235015 0.006856 BFGS: 9889 15:21:43 -69.156600 0.007514 BFGS: 9890 15:21:43 -69.197848 0.006871 BFGS: 9891 15:21:43 -69.276314 0.007523 BFGS: 9892 15:21:43 -69.235015 0.006856 BFGS: 9893 15:21:43 -69.156598 0.007514 BFGS: 9894 15:21:43 -69.197848 0.006871 BFGS: 9895 15:21:43 -69.276315 0.007523 BFGS: 9896 15:21:43 -69.235015 0.006856 BFGS: 9897 15:21:43 -69.156599 0.007514 BFGS: 9898 15:21:43 -69.197848 0.006871 BFGS: 9899 15:21:43 -69.276314 0.007523 BFGS: 9900 15:21:43 -69.235015 0.006856 BFGS: 9901 15:21:43 -69.156599 0.007514 BFGS: 9902 15:21:43 -69.197848 0.006871 BFGS: 9903 15:21:43 -69.276315 0.007523 BFGS: 9904 15:21:43 -69.235015 0.006856 BFGS: 9905 15:21:43 -69.156597 0.007514 BFGS: 9906 15:21:43 -69.197847 0.006871 BFGS: 9907 15:21:43 -69.276317 0.007523 BFGS: 9908 15:21:43 -69.235016 0.006856 BFGS: 9909 15:21:43 -69.156597 0.007514 BFGS: 9910 15:21:43 -69.197847 0.006871 BFGS: 9911 15:21:43 -69.276318 0.007523 BFGS: 9912 15:21:43 -69.235016 0.006856 BFGS: 9913 15:21:43 -69.156598 0.007514 BFGS: 9914 15:21:43 -69.197848 0.006871 BFGS: 9915 15:21:43 -69.276316 0.007523 BFGS: 9916 15:21:43 -69.235016 0.006856 BFGS: 9917 15:21:43 -69.156598 0.007514 BFGS: 9918 15:21:43 -69.197848 0.006871 BFGS: 9919 15:21:43 -69.276318 0.007523 BFGS: 9920 15:21:43 -69.235016 0.006856 BFGS: 9921 15:21:43 -69.156598 0.007514 BFGS: 9922 15:21:43 -69.197848 0.006871 BFGS: 9923 15:21:43 -69.276318 0.007523 BFGS: 9924 15:21:43 -69.235016 0.006856 BFGS: 9925 15:21:43 -69.156597 0.007514 BFGS: 9926 15:21:43 -69.197847 0.006871 BFGS: 9927 15:21:43 -69.276318 0.007523 BFGS: 9928 15:21:43 -69.235016 0.006856 BFGS: 9929 15:21:43 -69.156596 0.007514 BFGS: 9930 15:21:43 -69.197847 0.006871 BFGS: 9931 15:21:43 -69.276318 0.007523 BFGS: 9932 15:21:43 -69.235016 0.006856 BFGS: 9933 15:21:43 -69.156597 0.007514 BFGS: 9934 15:21:43 -69.197848 0.006871 BFGS: 9935 15:21:43 -69.276318 0.007523 BFGS: 9936 15:21:43 -69.235016 0.006856 BFGS: 9937 15:21:43 -69.156596 0.007514 BFGS: 9938 15:21:43 -69.197847 0.006871 BFGS: 9939 15:21:43 -69.276318 0.007523 BFGS: 9940 15:21:43 -69.235016 0.006856 BFGS: 9941 15:21:43 -69.156596 0.007514 BFGS: 9942 15:21:43 -69.197847 0.006871 BFGS: 9943 15:21:43 -69.276320 0.007523 BFGS: 9944 15:21:43 -69.235017 0.006856 BFGS: 9945 15:21:43 -69.156595 0.007514 BFGS: 9946 15:21:43 -69.197847 0.006871 BFGS: 9947 15:21:43 -69.276320 0.007523 BFGS: 9948 15:21:43 -69.235017 0.006856 BFGS: 9949 15:21:43 -69.156594 0.007514 BFGS: 9950 15:21:43 -69.197847 0.006871 BFGS: 9951 15:21:43 -69.276321 0.007523 BFGS: 9952 15:21:43 -69.235018 0.006856 BFGS: 9953 15:21:43 -69.156594 0.007514 BFGS: 9954 15:21:43 -69.197847 0.006871 BFGS: 9955 15:21:43 -69.276323 0.007523 BFGS: 9956 15:21:44 -69.235018 0.006856 BFGS: 9957 15:21:44 -69.156594 0.007514 BFGS: 9958 15:21:44 -69.197847 0.006871 BFGS: 9959 15:21:44 -69.276324 0.007523 BFGS: 9960 15:21:44 -69.235019 0.006856 BFGS: 9961 15:21:44 -69.156593 0.007514 BFGS: 9962 15:21:44 -69.197847 0.006871 BFGS: 9963 15:21:44 -69.276324 0.007523 BFGS: 9964 15:21:44 -69.235019 0.006856 BFGS: 9965 15:21:44 -69.156595 0.007514 BFGS: 9966 15:21:44 -69.197848 0.006871 BFGS: 9967 15:21:44 -69.276323 0.007523 BFGS: 9968 15:21:44 -69.235019 0.006856 BFGS: 9969 15:21:44 -69.156595 0.007514 BFGS: 9970 15:21:44 -69.197848 0.006871 BFGS: 9971 15:21:44 -69.276323 0.007523 BFGS: 9972 15:21:44 -69.235019 0.006856 BFGS: 9973 15:21:44 -69.156595 0.007514 BFGS: 9974 15:21:44 -69.197848 0.006871 BFGS: 9975 15:21:44 -69.276323 0.007523 BFGS: 9976 15:21:44 -69.235019 0.006856 BFGS: 9977 15:21:44 -69.156595 0.007514 BFGS: 9978 15:21:44 -69.197848 0.006871 BFGS: 9979 15:21:44 -69.276323 0.007523 BFGS: 9980 15:21:44 -69.235019 0.006856 BFGS: 9981 15:21:44 -69.156594 0.007514 BFGS: 9982 15:21:44 -69.197847 0.006871 BFGS: 9983 15:21:44 -69.276323 0.007523 BFGS: 9984 15:21:44 -69.235019 0.006856 BFGS: 9985 15:21:44 -69.156593 0.007514 BFGS: 9986 15:21:44 -69.197847 0.006871 BFGS: 9987 15:21:44 -69.276325 0.007523 BFGS: 9988 15:21:44 -69.235019 0.006856 BFGS: 9989 15:21:44 -69.156593 0.007514 BFGS: 9990 15:21:44 -69.197847 0.006871 BFGS: 9991 15:21:44 -69.276326 0.007523 BFGS: 9992 15:21:44 -69.235020 0.006856 BFGS: 9993 15:21:44 -69.156593 0.007514 BFGS: 9994 15:21:44 -69.197847 0.006871 BFGS: 9995 15:21:44 -69.276325 0.007523 BFGS: 9996 15:21:44 -69.235020 0.006856 BFGS: 9997 15:21:44 -69.156592 0.007514 BFGS: 9998 15:21:44 -69.197847 0.006871 BFGS: 9999 15:21:44 -69.276326 0.007523 BFGS: 10000 15:21:44 -69.235019 0.006856 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.001597790100021e-07 eV/Angstrom Maximum stress component: 7.063798052847557e-05 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 = [[6.24999935e-01 0.00000000e+00 9.99999803e-01] [3.75000065e-01 1.00000000e+00 1.96674410e-07] [1.24999935e-01 5.00000000e-01 9.99999803e-01] [8.75000065e-01 5.00000000e-01 1.96674410e-07] [1.24999921e-01 4.14887310e-18 9.99999814e-01] [8.75000079e-01 1.00000000e+00 1.85674189e-07] [6.24999921e-01 5.00000000e-01 9.99999814e-01] [3.75000079e-01 5.00000000e-01 1.85674192e-07] [1.25000073e-01 7.49999991e-01 5.00000095e-01] [8.74999927e-01 7.49999991e-01 4.99999905e-01] [6.25000073e-01 2.49999991e-01 5.00000095e-01] [3.74999927e-01 2.49999991e-01 4.99999905e-01] [8.74999927e-01 2.50000009e-01 4.99999905e-01] [1.25000073e-01 2.50000009e-01 5.00000095e-01] [3.74999927e-01 7.50000009e-01 4.99999905e-01] [6.25000073e-01 7.50000009e-01 5.00000095e-01]] cellpar = Cell([[25.83398271952606, 2.8631376495334198e-15, -3.951478437328186], [1.3033006766779201e-15, 13.062409695978623, 8.829769302865043e-15], [-5.06269262520675, 3.431039688374998e-15, 10.113366990104003]]) forces = [[ 1.78809617e-08 4.58216406e-23 9.98219834e-08] [-1.78809617e-08 -4.58216406e-23 -9.98219834e-08] [ 1.78809617e-08 4.58216406e-23 9.98219834e-08] [-1.78809617e-08 -4.58216406e-23 -9.98219834e-08] [ 7.48448401e-08 2.42288337e-23 2.58269900e-08] [-7.48448401e-08 -2.42288337e-23 -2.58269900e-08] [ 7.48448401e-08 2.42288337e-23 2.58269900e-08] [-7.48448401e-08 -2.42288337e-23 -2.58269900e-08] [-1.00159779e-07 4.08955463e-08 -2.63972446e-08] [ 1.00159779e-07 4.08955463e-08 2.63972446e-08] [-1.00159779e-07 4.08955463e-08 -2.63972446e-08] [ 1.00159779e-07 4.08955463e-08 2.63972446e-08] [ 1.00159779e-07 -4.08955463e-08 2.63972446e-08] [-1.00159779e-07 -4.08955463e-08 -2.63972446e-08] [ 1.00159779e-07 -4.08955463e-08 2.63972446e-08] [-1.00159779e-07 -4.08955463e-08 -2.63972446e-08]] stress = [-7.06318459e-05 -7.03312082e-05 -7.06379805e-05 -3.90174516e-20 -1.12130591e-09 -4.50384155e-21] energy per atom = -4.3271887146996235 =============================================== 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.