element(s): ['I'] AFLOW prototype label: A_oF16_69_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9619', '1.5232671', '1.3446288', '0.67538927', '0.86986093'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['I'] representative atom coordinates = [[0. 0.17538927 0.36986093]] spacegroup = 69 cell = [[7.9619, 0, 0], [0, 12.1281, 0], [0, 0, 10.7058]] ========================================= Step Time Energy fmax BFGS: 0 16:03:14 -32.676461 2.609178 BFGS: 1 16:03:14 -33.302677 3.086738 BFGS: 2 16:03:14 -33.959053 3.407605 BFGS: 3 16:03:15 -34.538208 3.581905 BFGS: 4 16:03:15 -35.065225 3.659735 BFGS: 5 16:03:15 -35.545744 3.659687 BFGS: 6 16:03:15 -35.980715 3.591429 BFGS: 7 16:03:15 -36.371658 3.462822 BFGS: 8 16:03:15 -36.723203 3.282745 BFGS: 9 16:03:15 -37.043727 3.061640 BFGS: 10 16:03:15 -37.344097 2.810366 BFGS: 11 16:03:15 -37.635857 2.678971 BFGS: 12 16:03:15 -37.916148 2.743913 BFGS: 13 16:03:15 -38.184834 2.808573 BFGS: 14 16:03:15 -38.446594 2.870666 BFGS: 15 16:03:15 -38.703173 2.931978 BFGS: 16 16:03:15 -38.955796 3.004243 BFGS: 17 16:03:15 -39.202856 3.065114 BFGS: 18 16:03:15 -39.445090 3.125946 BFGS: 19 16:03:15 -39.682562 3.186899 BFGS: 20 16:03:15 -39.915545 3.248114 BFGS: 21 16:03:15 -40.144498 3.309715 BFGS: 22 16:03:15 -40.370000 3.371816 BFGS: 23 16:03:15 -40.592677 3.434519 BFGS: 24 16:03:15 -40.813143 3.497915 BFGS: 25 16:03:15 -41.031957 3.562086 BFGS: 26 16:03:15 -41.249603 3.627107 BFGS: 27 16:03:15 -41.466481 3.693046 BFGS: 28 16:03:15 -41.682904 3.759968 BFGS: 29 16:03:15 -41.899397 3.830626 BFGS: 30 16:03:15 -42.115557 3.899923 BFGS: 31 16:03:15 -42.331421 3.970503 BFGS: 32 16:03:15 -42.546595 4.042417 BFGS: 33 16:03:15 -42.760743 4.115706 BFGS: 34 16:03:15 -42.973730 4.190414 BFGS: 35 16:03:15 -43.185064 4.266576 BFGS: 36 16:03:15 -43.394649 4.344224 BFGS: 37 16:03:15 -43.602243 4.423395 BFGS: 38 16:03:15 -43.807621 4.504126 BFGS: 39 16:03:15 -44.010572 4.586452 BFGS: 40 16:03:15 -44.210892 4.670409 BFGS: 41 16:03:15 -44.408383 4.756033 BFGS: 42 16:03:15 -44.603112 4.848539 BFGS: 43 16:03:15 -44.794641 4.937785 BFGS: 44 16:03:15 -44.982954 5.028794 BFGS: 45 16:03:15 -45.168055 5.318461 BFGS: 46 16:03:15 -45.349276 5.643287 BFGS: 47 16:03:15 -45.526952 5.975109 BFGS: 48 16:03:15 -45.700734 6.319136 BFGS: 49 16:03:15 -45.870666 6.672686 BFGS: 50 16:03:15 -46.036671 7.035663 BFGS: 51 16:03:15 -46.198744 7.407897 BFGS: 52 16:03:15 -46.356953 7.789147 BFGS: 53 16:03:15 -46.512155 8.169509 BFGS: 54 16:03:15 -46.663589 8.568588 BFGS: 55 16:03:15 -46.812552 8.974850 BFGS: 56 16:03:15 -46.958706 9.389546 BFGS: 57 16:03:15 -47.102652 9.811171 BFGS: 58 16:03:15 -47.244784 10.239217 BFGS: 59 16:03:15 -47.385578 10.673223 BFGS: 60 16:03:15 -47.525619 11.112823 BFGS: 61 16:03:15 -47.665210 11.558506 BFGS: 62 16:03:15 -47.805185 12.009648 BFGS: 63 16:03:15 -47.945436 12.461695 BFGS: 64 16:03:15 -48.085991 12.926216 BFGS: 65 16:03:15 -48.227706 13.396907 BFGS: 66 16:03:15 -48.370508 13.873354 BFGS: 67 16:03:15 -48.512956 14.359860 BFGS: 68 16:03:15 -48.653222 14.859249 BFGS: 69 16:03:15 -48.789598 15.373676 BFGS: 70 16:03:15 -48.916897 15.911854 BFGS: 71 16:03:15 -49.034564 16.472766 BFGS: 72 16:03:15 -49.145017 17.050949 BFGS: 73 16:03:15 -49.252670 17.637974 BFGS: 74 16:03:15 -49.359347 18.230527 BFGS: 75 16:03:15 -49.465057 18.828330 BFGS: 76 16:03:15 -49.569858 19.430706 BFGS: 77 16:03:15 -49.673810 20.036734 BFGS: 78 16:03:15 -49.777013 20.645194 BFGS: 79 16:03:15 -49.879634 21.254531 BFGS: 80 16:03:15 -49.981948 21.862818 BFGS: 81 16:03:15 -50.084385 22.467772 BFGS: 82 16:03:15 -50.187555 23.066853 BFGS: 83 16:03:15 -50.292240 23.657481 BFGS: 84 16:03:15 -50.399323 24.237377 BFGS: 85 16:03:15 -50.509666 24.804907 BFGS: 86 16:03:15 -50.623991 25.359320 BFGS: 87 16:03:15 -50.742998 25.895221 BFGS: 88 16:03:15 -50.864041 26.429001 BFGS: 89 16:03:15 -50.990817 26.952239 BFGS: 90 16:03:15 -51.123946 27.461218 BFGS: 91 16:03:15 -51.258127 27.954612 BFGS: 92 16:03:15 -51.397204 28.463989 BFGS: 93 16:03:16 -51.542485 28.968352 BFGS: 94 16:03:16 -51.694225 29.467050 BFGS: 95 16:03:16 -51.852878 29.959345 BFGS: 96 16:03:16 -52.018997 30.444301 BFGS: 97 16:03:16 -52.193409 30.920742 BFGS: 98 16:03:16 -52.373522 31.390051 BFGS: 99 16:03:16 -52.563891 31.848404 BFGS: 100 16:03:16 -52.765170 32.293363 BFGS: 101 16:03:16 -52.978464 32.722176 BFGS: 102 16:03:16 -53.205038 33.131661 BFGS: 103 16:03:16 -53.446358 33.518121 BFGS: 104 16:03:16 -53.704125 33.877239 BFGS: 105 16:03:16 -53.980317 34.203956 BFGS: 106 16:03:16 -54.277251 34.492326 BFGS: 107 16:03:16 -54.597661 34.735333 BFGS: 108 16:03:16 -54.945342 34.923380 BFGS: 109 16:03:16 -55.320375 35.053664 BFGS: 110 16:03:16 -55.731352 35.108303 BFGS: 111 16:03:16 -56.183446 35.073387 BFGS: 112 16:03:16 -56.684016 34.931127 BFGS: 113 16:03:16 -57.242234 34.659545 BFGS: 114 16:03:16 -57.870018 34.230574 BFGS: 115 16:03:16 -58.583221 33.607350 BFGS: 116 16:03:16 -59.403646 32.739574 BFGS: 117 16:03:16 -60.362811 31.555096 BFGS: 118 16:03:16 -61.403036 30.116496 BFGS: 119 16:03:16 -62.389019 28.596638 BFGS: 120 16:03:16 -63.334786 27.038352 BFGS: 121 16:03:16 -64.247036 25.464746 BFGS: 122 16:03:16 -65.127955 23.894250 BFGS: 123 16:03:16 -65.976204 22.341782 BFGS: 124 16:03:16 -66.788493 20.819254 BFGS: 125 16:03:16 -67.560908 19.335894 BFGS: 126 16:03:16 -68.290023 17.903767 BFGS: 127 16:03:16 -68.972605 16.517589 BFGS: 128 16:03:16 -69.607372 15.184477 BFGS: 129 16:03:16 -70.193193 13.906283 BFGS: 130 16:03:16 -70.730440 12.692913 BFGS: 131 16:03:16 -71.218818 11.525233 BFGS: 132 16:03:16 -71.659970 10.410996 BFGS: 133 16:03:16 -72.055199 9.348796 BFGS: 134 16:03:16 -72.406161 8.336718 BFGS: 135 16:03:16 -72.714719 7.372500 BFGS: 136 16:03:16 -72.983113 6.456214 BFGS: 137 16:03:16 -73.213221 5.579648 BFGS: 138 16:03:16 -73.407812 4.741277 BFGS: 139 16:03:16 -73.569738 3.936257 BFGS: 140 16:03:16 -73.695316 3.207395 BFGS: 141 16:03:16 -73.787249 2.595767 BFGS: 142 16:03:16 -73.857359 2.469240 BFGS: 143 16:03:16 -73.914105 2.504525 BFGS: 144 16:03:16 -73.962514 2.521717 BFGS: 145 16:03:16 -74.005534 2.519118 BFGS: 146 16:03:16 -74.045074 2.495425 BFGS: 147 16:03:16 -74.081737 2.458148 BFGS: 148 16:03:16 -74.116871 2.388921 BFGS: 149 16:03:16 -74.150328 2.329446 BFGS: 150 16:03:16 -74.182766 2.257455 BFGS: 151 16:03:16 -74.214304 2.175707 BFGS: 152 16:03:16 -74.245058 2.086629 BFGS: 153 16:03:16 -74.275120 1.992238 BFGS: 154 16:03:16 -74.304558 1.894191 BFGS: 155 16:03:16 -74.333444 1.793841 BFGS: 156 16:03:16 -74.361445 1.693877 BFGS: 157 16:03:16 -74.389155 1.780950 BFGS: 158 16:03:16 -74.416480 1.949932 BFGS: 159 16:03:16 -74.443396 2.113840 BFGS: 160 16:03:16 -74.469900 2.273151 BFGS: 161 16:03:16 -74.496280 2.428263 BFGS: 162 16:03:16 -74.521634 2.580070 BFGS: 163 16:03:16 -74.546824 2.728020 BFGS: 164 16:03:16 -74.571704 2.872547 BFGS: 165 16:03:16 -74.596216 3.013929 BFGS: 166 16:03:16 -74.620327 3.152385 BFGS: 167 16:03:16 -74.644012 3.288099 BFGS: 168 16:03:16 -74.667245 3.421235 BFGS: 169 16:03:16 -74.689998 3.551941 BFGS: 170 16:03:16 -74.712237 3.680353 BFGS: 171 16:03:16 -74.733925 3.806597 BFGS: 172 16:03:16 -74.755024 3.930789 BFGS: 173 16:03:16 -74.775494 4.053043 BFGS: 174 16:03:16 -74.795313 4.173460 BFGS: 175 16:03:16 -74.814523 4.292120 BFGS: 176 16:03:16 -74.833447 4.408998 BFGS: 177 16:03:17 -74.856203 4.522218 BFGS: 178 16:03:17 -74.887470 4.629920 BFGS: 179 16:03:17 -74.930551 4.731144 BFGS: 180 16:03:17 -74.986278 4.827468 BFGS: 181 16:03:17 -75.056766 4.915341 BFGS: 182 16:03:17 -75.137892 4.998673 BFGS: 183 16:03:17 -75.229480 5.077671 BFGS: 184 16:03:17 -75.331369 5.152623 BFGS: 185 16:03:17 -75.443446 5.223825 BFGS: 186 16:03:17 -75.565648 5.291563 BFGS: 187 16:03:17 -75.697952 5.356102 BFGS: 188 16:03:17 -75.840370 5.417682 BFGS: 189 16:03:17 -75.992938 5.476525 BFGS: 190 16:03:17 -76.155754 5.526728 BFGS: 191 16:03:17 -76.328699 5.580794 BFGS: 192 16:03:17 -76.512019 5.632640 BFGS: 193 16:03:17 -76.705801 5.682426 BFGS: 194 16:03:17 -76.910147 5.730287 BFGS: 195 16:03:17 -77.125173 5.776339 BFGS: 196 16:03:17 -77.351003 5.820683 BFGS: 197 16:03:17 -77.588206 5.858306 BFGS: 198 16:03:17 -77.836291 5.899790 BFGS: 199 16:03:17 -78.095880 5.939588 BFGS: 200 16:03:17 -78.366865 5.977887 BFGS: 201 16:03:17 -78.649304 6.014766 BFGS: 202 16:03:17 -78.943300 6.050257 BFGS: 203 16:03:17 -79.248971 6.084371 BFGS: 204 16:03:17 -79.566431 6.117102 BFGS: 205 16:03:17 -79.895784 6.148431 BFGS: 206 16:03:17 -80.237152 6.184451 BFGS: 207 16:03:17 -80.590904 6.212763 BFGS: 208 16:03:17 -80.956949 6.238800 BFGS: 209 16:03:17 -81.334730 6.264213 BFGS: 210 16:03:17 -81.725146 6.287700 BFGS: 211 16:03:17 -82.128173 6.314405 BFGS: 212 16:03:17 -82.544715 6.333595 BFGS: 213 16:03:17 -82.972742 6.350911 BFGS: 214 16:03:17 -83.412672 6.365937 BFGS: 215 16:03:17 -83.864459 6.378418 BFGS: 216 16:03:17 -84.328319 6.393448 BFGS: 217 16:03:17 -84.804585 6.399799 BFGS: 218 16:03:17 -85.291439 6.403038 BFGS: 219 16:03:17 -85.789003 6.402620 BFGS: 220 16:03:17 -86.296914 6.398147 BFGS: 221 16:03:17 -86.815217 6.394262 BFGS: 222 16:03:17 -87.345689 6.381061 BFGS: 223 16:03:17 -87.884828 6.360909 BFGS: 224 16:03:17 -88.430676 6.335591 BFGS: 225 16:03:17 -88.984554 6.303360 BFGS: 226 16:03:17 -89.543872 6.264430 BFGS: 227 16:03:17 -90.108387 6.222829 BFGS: 228 16:03:17 -90.678227 6.173624 BFGS: 229 16:03:17 -91.251750 6.108962 BFGS: 230 16:03:17 -91.825429 6.035561 BFGS: 231 16:03:17 -92.400827 5.950674 BFGS: 232 16:03:17 -92.975858 5.863946 BFGS: 233 16:03:17 -93.550262 5.753962 BFGS: 234 16:03:17 -94.122032 5.629944 BFGS: 235 16:03:17 -94.690634 5.490230 BFGS: 236 16:03:17 -95.256871 5.332358 BFGS: 237 16:03:17 -95.817716 5.155390 BFGS: 238 16:03:17 -96.370252 4.960318 BFGS: 239 16:03:17 -96.915410 4.928194 BFGS: 240 16:03:17 -97.449613 4.933873 BFGS: 241 16:03:17 -97.972280 4.927548 BFGS: 242 16:03:17 -98.481661 4.909107 BFGS: 243 16:03:17 -98.976063 4.895212 BFGS: 244 16:03:17 -99.455738 4.844300 BFGS: 245 16:03:17 -99.914308 4.795754 BFGS: 246 16:03:17 -100.353926 4.726641 BFGS: 247 16:03:17 -100.771023 4.647137 BFGS: 248 16:03:17 -101.164076 4.558637 BFGS: 249 16:03:17 -101.532737 4.465464 BFGS: 250 16:03:17 -101.872982 4.356364 BFGS: 251 16:03:17 -102.182259 4.251922 BFGS: 252 16:03:17 -102.459395 4.150436 BFGS: 253 16:03:17 -102.702214 4.061207 BFGS: 254 16:03:17 -102.909720 4.029526 BFGS: 255 16:03:17 -103.072106 4.429316 BFGS: 256 16:03:17 -103.200605 5.639730 BFGS: 257 16:03:18 -103.315206 6.902277 BFGS: 258 16:03:18 -103.452574 8.025296 BFGS: 259 16:03:18 -103.698760 9.060059 BFGS: 260 16:03:18 -104.059900 9.285532 BFGS: 261 16:03:18 -104.430713 8.807773 BFGS: 262 16:03:18 -104.853994 8.411606 BFGS: 263 16:03:18 -105.340980 8.163357 BFGS: 264 16:03:18 -105.810464 8.033735 BFGS: 265 16:03:18 -106.278032 8.370764 BFGS: 266 16:03:18 -106.747497 8.802199 BFGS: 267 16:03:18 -107.222056 9.238710 BFGS: 268 16:03:18 -107.697915 9.636044 BFGS: 269 16:03:18 -108.187182 10.034774 BFGS: 270 16:03:18 -108.685020 10.377758 BFGS: 271 16:03:18 -109.205381 10.711131 BFGS: 272 16:03:18 -109.726661 10.997087 BFGS: 273 16:03:18 -110.241360 11.212349 BFGS: 274 16:03:18 -110.750613 11.372955 BFGS: 275 16:03:18 -111.251477 11.464739 BFGS: 276 16:03:18 -111.730620 11.491224 BFGS: 277 16:03:18 -112.183289 11.444716 BFGS: 278 16:03:18 -112.609203 11.364186 BFGS: 279 16:03:18 -113.010663 11.206266 BFGS: 280 16:03:18 -113.385389 11.018192 BFGS: 281 16:03:18 -113.736100 10.771931 BFGS: 282 16:03:18 -114.061900 10.508480 BFGS: 283 16:03:18 -114.365325 10.185959 BFGS: 284 16:03:18 -114.645035 9.858693 BFGS: 285 16:03:18 -114.904072 9.474959 BFGS: 286 16:03:18 -115.141482 9.110748 BFGS: 287 16:03:18 -115.360942 8.892262 BFGS: 288 16:03:18 -115.561381 8.623719 BFGS: 289 16:03:18 -115.748621 8.358996 BFGS: 290 16:03:18 -115.920458 8.016003 BFGS: 291 16:03:18 -116.088586 7.727993 BFGS: 292 16:03:18 -116.245470 7.268894 BFGS: 293 16:03:18 -116.416467 6.984130 BFGS: 294 16:03:18 -116.590164 6.412669 BFGS: 295 16:03:18 -116.820453 5.930147 BFGS: 296 16:03:18 -117.152082 5.171407 BFGS: 297 16:03:18 -117.784208 5.708858 BFGS: 298 16:03:18 -118.825805 6.131784 BFGS: 299 16:03:18 -119.337018 5.792288 BFGS: 300 16:03:18 -119.678977 5.404827 BFGS: 301 16:03:18 -119.969205 5.009285 BFGS: 302 16:03:18 -120.229785 4.596800 BFGS: 303 16:03:18 -120.466665 4.168677 BFGS: 304 16:03:18 -120.680904 3.720619 BFGS: 305 16:03:18 -120.871982 3.253424 BFGS: 306 16:03:18 -121.038268 2.751317 BFGS: 307 16:03:18 -121.178742 2.229062 BFGS: 308 16:03:18 -121.291556 1.670637 BFGS: 309 16:03:18 -121.374854 1.076049 BFGS: 310 16:03:18 -121.426892 0.487901 BFGS: 311 16:03:18 -121.445896 0.551366 BFGS: 312 16:03:18 -121.446048 0.559389 BFGS: 313 16:03:18 -121.446132 0.570254 BFGS: 314 16:03:18 -121.446161 0.575113 BFGS: 315 16:03:18 -121.446179 0.582262 BFGS: 316 16:03:18 -121.446182 0.582645 BFGS: 317 16:03:18 -121.446199 0.584224 BFGS: 318 16:03:18 -121.446239 0.586268 BFGS: 319 16:03:18 -121.446347 0.589648 BFGS: 320 16:03:18 -121.446627 0.595085 BFGS: 321 16:03:18 -121.447364 0.604074 BFGS: 322 16:03:18 -121.449294 0.619045 BFGS: 323 16:03:18 -121.454372 0.644544 BFGS: 324 16:03:18 -121.467831 0.893638 BFGS: 325 16:03:18 -121.489664 1.256798 BFGS: 326 16:03:18 -121.513059 1.495020 BFGS: 327 16:03:18 -121.538046 1.675427 BFGS: 328 16:03:18 -121.564223 1.826076 BFGS: 329 16:03:18 -121.591231 1.960750 BFGS: 330 16:03:19 -121.618737 2.088140 BFGS: 331 16:03:19 -121.646147 2.219588 BFGS: 332 16:03:19 -121.673505 2.352106 BFGS: 333 16:03:19 -121.701543 2.476991 BFGS: 334 16:03:19 -121.729793 2.623672 BFGS: 335 16:03:19 -121.758157 2.736958 BFGS: 336 16:03:19 -121.786639 2.881828 BFGS: 337 16:03:19 -121.815130 3.012507 BFGS: 338 16:03:19 -121.843687 3.146124 BFGS: 339 16:03:19 -121.872455 3.262809 BFGS: 340 16:03:19 -121.901711 3.407894 BFGS: 341 16:03:19 -121.931052 3.536107 BFGS: 342 16:03:19 -121.960542 3.668708 BFGS: 343 16:03:19 -121.990190 3.799470 BFGS: 344 16:03:19 -122.020022 3.930186 BFGS: 345 16:03:19 -122.050060 4.060276 BFGS: 346 16:03:19 -122.080329 4.189856 BFGS: 347 16:03:19 -122.110853 4.318838 BFGS: 348 16:03:19 -122.141658 4.447193 BFGS: 349 16:03:19 -122.172773 4.574878 BFGS: 350 16:03:19 -122.204224 4.701853 BFGS: 351 16:03:19 -122.236042 4.828079 BFGS: 352 16:03:19 -122.268257 4.953518 BFGS: 353 16:03:19 -122.300901 5.078132 BFGS: 354 16:03:19 -122.334007 5.201885 BFGS: 355 16:03:19 -122.367608 5.324741 BFGS: 356 16:03:19 -122.401740 5.446665 BFGS: 357 16:03:19 -122.436440 5.567624 BFGS: 358 16:03:19 -122.471744 5.687584 BFGS: 359 16:03:19 -122.507906 5.781831 BFGS: 360 16:03:19 -122.544900 5.925728 BFGS: 361 16:03:19 -122.582615 6.035723 BFGS: 362 16:03:19 -122.621134 6.153991 BFGS: 363 16:03:19 -122.660585 6.269063 BFGS: 364 16:03:19 -122.700924 6.364171 BFGS: 365 16:03:19 -122.742350 6.493248 BFGS: 366 16:03:19 -122.784722 6.598549 BFGS: 367 16:03:19 -122.828093 6.710082 BFGS: 368 16:03:19 -122.872516 6.817712 BFGS: 369 16:03:19 -122.918039 6.924947 BFGS: 370 16:03:19 -122.964716 7.030561 BFGS: 371 16:03:19 -123.012599 7.134948 BFGS: 372 16:03:19 -123.061742 7.237945 BFGS: 373 16:03:19 -123.112200 7.339582 BFGS: 374 16:03:19 -123.164402 7.415122 BFGS: 375 16:03:19 -123.218171 7.538241 BFGS: 376 16:03:19 -123.273449 7.627079 BFGS: 377 16:03:19 -123.330272 7.725911 BFGS: 378 16:03:19 -123.388709 7.819116 BFGS: 379 16:03:19 -123.448820 7.912320 BFGS: 380 16:03:19 -123.510670 8.003496 BFGS: 381 16:03:19 -123.574322 8.093349 BFGS: 382 16:03:19 -123.639860 8.179651 BFGS: 383 16:03:19 -123.707599 8.270512 BFGS: 384 16:03:19 -123.777720 8.356995 BFGS: 385 16:03:19 -123.849969 8.442486 BFGS: 386 16:03:19 -123.924386 8.523562 BFGS: 387 16:03:19 -124.001033 8.604110 BFGS: 388 16:03:19 -124.079982 8.682664 BFGS: 389 16:03:19 -124.161305 8.759718 BFGS: 390 16:03:19 -124.245080 8.835078 BFGS: 391 16:03:19 -124.331383 8.908795 BFGS: 392 16:03:19 -124.420295 8.980830 BFGS: 393 16:03:19 -124.511896 9.051177 BFGS: 394 16:03:19 -124.606269 9.119818 BFGS: 395 16:03:19 -124.703499 9.186737 BFGS: 396 16:03:19 -124.803672 9.251918 BFGS: 397 16:03:20 -124.906876 9.315343 BFGS: 398 16:03:20 -125.013200 9.376995 BFGS: 399 16:03:20 -125.122783 9.432465 BFGS: 400 16:03:20 -125.235757 9.505697 BFGS: 401 16:03:20 -125.352537 9.532560 BFGS: 402 16:03:20 -125.472822 9.618538 BFGS: 403 16:03:20 -125.596780 9.659694 BFGS: 404 16:03:20 -125.724406 9.714443 BFGS: 405 16:03:20 -125.855990 9.759661 BFGS: 406 16:03:20 -125.991557 9.813403 BFGS: 407 16:03:20 -126.131188 9.855611 BFGS: 408 16:03:20 -126.274960 9.899385 BFGS: 409 16:03:20 -126.422994 9.939818 BFGS: 410 16:03:20 -126.575400 9.978647 BFGS: 411 16:03:20 -126.732299 10.015200 BFGS: 412 16:03:20 -126.893846 10.018579 BFGS: 413 16:03:20 -127.060846 10.098388 BFGS: 414 16:03:20 -127.232844 10.112967 BFGS: 415 16:03:20 -127.409785 10.147196 BFGS: 416 16:03:20 -127.591879 10.170497 BFGS: 417 16:03:20 -127.779240 10.194643 BFGS: 418 16:03:20 -127.972019 10.215198 BFGS: 419 16:03:20 -128.170359 10.233776 BFGS: 420 16:03:20 -128.374408 10.249697 BFGS: 421 16:03:20 -128.584318 10.263141 BFGS: 422 16:03:20 -128.800244 10.273961 BFGS: 423 16:03:20 -129.022345 10.282132 BFGS: 424 16:03:20 -129.250781 10.287578 BFGS: 425 16:03:20 -129.485718 10.290240 BFGS: 426 16:03:20 -129.727373 10.285673 BFGS: 427 16:03:20 -129.975959 10.288815 BFGS: 428 16:03:20 -130.231616 10.281084 BFGS: 429 16:03:20 -130.494596 10.271925 BFGS: 430 16:03:20 -130.765271 10.270507 BFGS: 431 16:03:20 -131.043514 10.254332 BFGS: 432 16:03:20 -131.329507 10.236688 BFGS: 433 16:03:20 -131.623454 10.214422 BFGS: 434 16:03:20 -131.925547 10.189045 BFGS: 435 16:03:20 -132.235984 10.159974 BFGS: 436 16:03:20 -132.555395 10.126843 BFGS: 437 16:03:20 -132.883804 10.088028 BFGS: 438 16:03:20 -133.221151 10.048183 BFGS: 439 16:03:20 -133.567648 10.003660 BFGS: 440 16:03:20 -133.923570 9.947829 BFGS: 441 16:03:20 -134.289352 9.907528 BFGS: 442 16:03:20 -134.665040 9.846759 BFGS: 443 16:03:20 -135.050644 9.788285 BFGS: 444 16:03:20 -135.446377 9.723041 BFGS: 445 16:03:20 -135.852480 9.654620 BFGS: 446 16:03:20 -136.269664 9.591859 BFGS: 447 16:03:20 -136.697774 9.510241 BFGS: 448 16:03:20 -137.136815 9.422126 BFGS: 449 16:03:20 -137.587046 9.343782 BFGS: 450 16:03:20 -138.048182 9.260097 BFGS: 451 16:03:20 -138.521158 9.182508 BFGS: 452 16:03:20 -139.005440 9.341003 BFGS: 453 16:03:20 -139.501045 9.499906 BFGS: 454 16:03:20 -140.007961 9.658699 BFGS: 455 16:03:20 -140.526615 9.825008 BFGS: 456 16:03:20 -141.056574 9.982358 BFGS: 457 16:03:20 -141.597558 10.137958 BFGS: 458 16:03:20 -142.149369 10.291070 BFGS: 459 16:03:20 -142.711736 10.440975 BFGS: 460 16:03:20 -143.284320 10.586835 BFGS: 461 16:03:21 -143.866693 10.727731 BFGS: 462 16:03:21 -144.458338 10.862641 BFGS: 463 16:03:21 -145.058635 10.990435 BFGS: 464 16:03:21 -145.666854 11.109873 BFGS: 465 16:03:21 -146.282213 11.227108 BFGS: 466 16:03:21 -146.904192 11.325909 BFGS: 467 16:03:21 -147.531127 11.411958 BFGS: 468 16:03:21 -148.161793 11.483436 BFGS: 469 16:03:21 -148.794768 11.538547 BFGS: 470 16:03:21 -149.428899 11.582758 BFGS: 471 16:03:21 -150.062433 11.605669 BFGS: 472 16:03:21 -150.693830 11.600072 BFGS: 473 16:03:21 -151.320359 11.582391 BFGS: 474 16:03:21 -151.940639 11.524433 BFGS: 475 16:03:21 -152.551905 11.438301 BFGS: 476 16:03:21 -153.152787 11.321181 BFGS: 477 16:03:21 -153.740984 11.171633 BFGS: 478 16:03:21 -154.314675 10.987699 BFGS: 479 16:03:21 -154.871848 10.767859 BFGS: 480 16:03:21 -155.410683 10.510579 BFGS: 481 16:03:21 -155.929746 10.228418 BFGS: 482 16:03:21 -156.427718 9.899709 BFGS: 483 16:03:21 -156.902395 9.522962 BFGS: 484 16:03:21 -157.351817 9.103728 BFGS: 485 16:03:21 -157.774472 8.640949 BFGS: 486 16:03:21 -158.168841 8.239440 BFGS: 487 16:03:21 -158.533878 8.499488 BFGS: 488 16:03:21 -158.867196 8.739570 BFGS: 489 16:03:21 -159.167491 8.989031 BFGS: 490 16:03:21 -159.433514 9.284488 BFGS: 491 16:03:21 -159.663601 9.579075 BFGS: 492 16:03:21 -159.856052 9.868673 BFGS: 493 16:03:21 -160.009797 10.166383 BFGS: 494 16:03:21 -160.124350 10.453742 BFGS: 495 16:03:21 -160.200777 10.733649 BFGS: 496 16:03:21 -160.244185 10.959760 BFGS: 497 16:03:21 -160.259687 11.113787 BFGS: 498 16:03:21 -160.288039 11.353743 BFGS: 499 16:03:21 -160.314956 11.530492 BFGS: 500 16:03:21 -160.437849 11.553147 BFGS: 501 16:03:21 -160.634129 11.468073 BFGS: 502 16:03:21 -160.872880 10.642587 BFGS: 503 16:03:21 -161.135113 9.740897 BFGS: 504 16:03:21 -161.424711 8.233816 BFGS: 505 16:03:21 -161.704399 6.638572 BFGS: 506 16:03:21 -161.964928 4.432057 BFGS: 507 16:03:21 -162.152695 2.022249 BFGS: 508 16:03:21 -162.209515 0.346875 BFGS: 509 16:03:21 -162.212324 0.136732 BFGS: 510 16:03:21 -162.213231 0.088111 BFGS: 511 16:03:21 -162.213298 0.008914 BFGS: 512 16:03:21 -162.213304 0.002017 BFGS: 513 16:03:21 -162.213304 0.000174 BFGS: 514 16:03:21 -162.213304 0.000019 BFGS: 515 16:03:21 -162.213304 0.000000 BFGS: 516 16:03:21 -162.213304 0.000000 Minimization converged after 516 steps. Maximum force component: 6.2490328999242575e-09 eV/Angstrom Maximum stress component: 7.536758936666675e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 1.32791024e-01 3.67208976e-01] [0.00000000e+00 8.67208976e-01 3.67208976e-01] [1.66949106e-34 1.32791024e-01 6.32791024e-01] [0.00000000e+00 8.67208976e-01 6.32791024e-01] [0.00000000e+00 6.32791024e-01 8.67208976e-01] [0.00000000e+00 3.67208976e-01 8.67208976e-01] [3.51526997e-34 6.32791024e-01 1.32791024e-01] [0.00000000e+00 3.67208976e-01 1.32791024e-01] [5.00000000e-01 1.32791024e-01 8.67208976e-01] [5.00000000e-01 8.67208976e-01 8.67208976e-01] [5.00000000e-01 1.32791024e-01 1.32791024e-01] [5.00000000e-01 8.67208976e-01 1.32791024e-01] [5.00000000e-01 6.32791024e-01 3.67208976e-01] [5.00000000e-01 3.67208976e-01 3.67208976e-01] [5.00000000e-01 6.32791024e-01 6.32791024e-01] [5.00000000e-01 3.67208976e-01 6.32791024e-01]] cellpar = Cell([[2.688210092079819, 3.0348403391412722e-52, -6.589559520011262e-36], [1.39232809874441e-51, 9.905879850048109, 8.5616192797763185e-16], [2.7952281200989265e-36, 4.083537725464251e-16, 9.905879849964103]]) forces = [[ 5.30155962e-31 6.24903290e-09 1.35984086e-09] [ 3.83718103e-46 -6.24903290e-09 1.35984086e-09] [ 7.95233942e-31 6.24903290e-09 -1.35984086e-09] [ 2.65077981e-31 -6.24903290e-09 -1.35984086e-09] [ 1.06031192e-30 6.24903290e-09 1.35984086e-09] [-2.65077981e-31 -6.24903290e-09 1.35984086e-09] [ 5.30155962e-31 6.24903290e-09 -1.35984086e-09] [-3.83718103e-46 -6.24903290e-09 -1.35984086e-09] [ 7.95233942e-31 6.24903290e-09 1.35984086e-09] [ 3.83718103e-46 -6.24903290e-09 1.35984086e-09] [ 5.30155962e-31 6.24903290e-09 -1.35984086e-09] [-3.83718103e-46 -6.24903290e-09 -1.35984086e-09] [ 5.30155962e-31 6.24903290e-09 1.35984086e-09] [-5.30155962e-31 -6.24903290e-09 1.35984086e-09] [ 1.06031192e-30 6.24903290e-09 -1.35984086e-09] [ 2.65077981e-31 -6.24903290e-09 -1.35984086e-09]] stress = [ 7.53675894e-11 7.41491884e-11 -3.98257001e-11 -7.62134539e-27 -4.62875502e-34 1.02779008e-49] energy per atom = -10.1383314917478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_m, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.