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 17:26:29 -32.676461 2.609178 BFGS: 1 17:26:29 -33.302677 3.086738 BFGS: 2 17:26:29 -33.959053 3.407605 BFGS: 3 17:26:29 -34.538208 3.581905 BFGS: 4 17:26:30 -35.065225 3.659735 BFGS: 5 17:26:30 -35.545744 3.659687 BFGS: 6 17:26:30 -35.980715 3.591429 BFGS: 7 17:26:30 -36.371658 3.462822 BFGS: 8 17:26:30 -36.723203 3.282745 BFGS: 9 17:26:31 -37.043727 3.061640 BFGS: 10 17:26:31 -37.344097 2.810366 BFGS: 11 17:26:31 -37.635857 2.678971 BFGS: 12 17:26:31 -37.916148 2.743913 BFGS: 13 17:26:32 -38.184834 2.808573 BFGS: 14 17:26:32 -38.446594 2.870666 BFGS: 15 17:26:32 -38.703173 2.931978 BFGS: 16 17:26:32 -38.955796 3.004243 BFGS: 17 17:26:32 -39.202856 3.065114 BFGS: 18 17:26:33 -39.445090 3.125946 BFGS: 19 17:26:33 -39.682562 3.186899 BFGS: 20 17:26:33 -39.915545 3.248114 BFGS: 21 17:26:33 -40.144498 3.309715 BFGS: 22 17:26:34 -40.370000 3.371816 BFGS: 23 17:26:34 -40.592677 3.434519 BFGS: 24 17:26:34 -40.813143 3.497915 BFGS: 25 17:26:34 -41.031957 3.562086 BFGS: 26 17:26:34 -41.249603 3.627107 BFGS: 27 17:26:35 -41.466481 3.693046 BFGS: 28 17:26:35 -41.682904 3.759968 BFGS: 29 17:26:35 -41.899397 3.830626 BFGS: 30 17:26:35 -42.115557 3.899923 BFGS: 31 17:26:36 -42.331421 3.970503 BFGS: 32 17:26:36 -42.546595 4.042417 BFGS: 33 17:26:36 -42.760743 4.115706 BFGS: 34 17:26:36 -42.973730 4.190414 BFGS: 35 17:26:36 -43.185064 4.266576 BFGS: 36 17:26:37 -43.394649 4.344224 BFGS: 37 17:26:37 -43.602243 4.423395 BFGS: 38 17:26:37 -43.807621 4.504126 BFGS: 39 17:26:37 -44.010572 4.586452 BFGS: 40 17:26:37 -44.210892 4.670409 BFGS: 41 17:26:38 -44.408383 4.756033 BFGS: 42 17:26:38 -44.603112 4.848539 BFGS: 43 17:26:38 -44.794641 4.937785 BFGS: 44 17:26:38 -44.982954 5.028794 BFGS: 45 17:26:39 -45.168055 5.318461 BFGS: 46 17:26:39 -45.349276 5.643287 BFGS: 47 17:26:39 -45.526952 5.975109 BFGS: 48 17:26:39 -45.700734 6.319136 BFGS: 49 17:26:40 -45.870666 6.672686 BFGS: 50 17:26:40 -46.036671 7.035663 BFGS: 51 17:26:40 -46.198744 7.407897 BFGS: 52 17:26:41 -46.356953 7.789147 BFGS: 53 17:26:41 -46.512155 8.169509 BFGS: 54 17:26:41 -46.663589 8.568588 BFGS: 55 17:26:41 -46.812552 8.974850 BFGS: 56 17:26:42 -46.958706 9.389546 BFGS: 57 17:26:42 -47.102652 9.811171 BFGS: 58 17:26:42 -47.244784 10.239217 BFGS: 59 17:26:42 -47.385578 10.673223 BFGS: 60 17:26:42 -47.525619 11.112823 BFGS: 61 17:26:43 -47.665210 11.558506 BFGS: 62 17:26:43 -47.805185 12.009648 BFGS: 63 17:26:43 -47.945436 12.461695 BFGS: 64 17:26:43 -48.085991 12.926216 BFGS: 65 17:26:44 -48.227706 13.396907 BFGS: 66 17:26:44 -48.370508 13.873354 BFGS: 67 17:26:44 -48.512956 14.359860 BFGS: 68 17:26:44 -48.653222 14.859249 BFGS: 69 17:26:45 -48.789598 15.373676 BFGS: 70 17:26:45 -48.916897 15.911854 BFGS: 71 17:26:45 -49.034564 16.472766 BFGS: 72 17:26:45 -49.145017 17.050949 BFGS: 73 17:26:46 -49.252670 17.637974 BFGS: 74 17:26:46 -49.359347 18.230527 BFGS: 75 17:26:46 -49.465057 18.828330 BFGS: 76 17:26:46 -49.569858 19.430706 BFGS: 77 17:26:47 -49.673810 20.036734 BFGS: 78 17:26:47 -49.777013 20.645194 BFGS: 79 17:26:47 -49.879634 21.254531 BFGS: 80 17:26:47 -49.981948 21.862818 BFGS: 81 17:26:48 -50.084385 22.467772 BFGS: 82 17:26:48 -50.187555 23.066853 BFGS: 83 17:26:48 -50.292240 23.657481 BFGS: 84 17:26:48 -50.399323 24.237377 BFGS: 85 17:26:48 -50.509666 24.804907 BFGS: 86 17:26:49 -50.623991 25.359320 BFGS: 87 17:26:49 -50.742998 25.895221 BFGS: 88 17:26:49 -50.864041 26.429001 BFGS: 89 17:26:49 -50.990817 26.952239 BFGS: 90 17:26:49 -51.123946 27.461218 BFGS: 91 17:26:50 -51.258127 27.954612 BFGS: 92 17:26:50 -51.397204 28.463989 BFGS: 93 17:26:50 -51.542485 28.968352 BFGS: 94 17:26:50 -51.694225 29.467050 BFGS: 95 17:26:50 -51.852878 29.959345 BFGS: 96 17:26:51 -52.018997 30.444301 BFGS: 97 17:26:51 -52.193409 30.920742 BFGS: 98 17:26:51 -52.373522 31.390051 BFGS: 99 17:26:51 -52.563891 31.848404 BFGS: 100 17:26:52 -52.765170 32.293363 BFGS: 101 17:26:52 -52.978464 32.722176 BFGS: 102 17:26:52 -53.205038 33.131661 BFGS: 103 17:26:52 -53.446358 33.518121 BFGS: 104 17:26:53 -53.704125 33.877239 BFGS: 105 17:26:53 -53.980317 34.203956 BFGS: 106 17:26:53 -54.277251 34.492326 BFGS: 107 17:26:53 -54.597661 34.735333 BFGS: 108 17:26:54 -54.945342 34.923380 BFGS: 109 17:26:54 -55.320375 35.053664 BFGS: 110 17:26:54 -55.731352 35.108303 BFGS: 111 17:26:54 -56.183446 35.073387 BFGS: 112 17:26:54 -56.684016 34.931127 BFGS: 113 17:26:55 -57.242234 34.659545 BFGS: 114 17:26:55 -57.870018 34.230574 BFGS: 115 17:26:55 -58.583221 33.607350 BFGS: 116 17:26:55 -59.403646 32.739574 BFGS: 117 17:26:56 -60.362811 31.555096 BFGS: 118 17:26:56 -61.403036 30.116496 BFGS: 119 17:26:56 -62.389019 28.596638 BFGS: 120 17:26:57 -63.334786 27.038352 BFGS: 121 17:26:57 -64.247036 25.464746 BFGS: 122 17:26:57 -65.127955 23.894250 BFGS: 123 17:26:57 -65.976205 22.341782 BFGS: 124 17:26:58 -66.788493 20.819254 BFGS: 125 17:26:58 -67.560908 19.335894 BFGS: 126 17:26:58 -68.290023 17.903766 BFGS: 127 17:26:58 -68.972605 16.517589 BFGS: 128 17:26:59 -69.607372 15.184477 BFGS: 129 17:26:59 -70.193193 13.906283 BFGS: 130 17:26:59 -70.730440 12.692912 BFGS: 131 17:26:59 -71.218818 11.525232 BFGS: 132 17:26:59 -71.659970 10.410996 BFGS: 133 17:27:00 -72.055200 9.348796 BFGS: 134 17:27:00 -72.406161 8.336718 BFGS: 135 17:27:00 -72.714720 7.372500 BFGS: 136 17:27:00 -72.983113 6.456214 BFGS: 137 17:27:01 -73.213221 5.579648 BFGS: 138 17:27:01 -73.407812 4.741277 BFGS: 139 17:27:01 -73.569739 3.936257 BFGS: 140 17:27:01 -73.695316 3.207395 BFGS: 141 17:27:01 -73.787249 2.595767 BFGS: 142 17:27:02 -73.857359 2.469240 BFGS: 143 17:27:02 -73.914105 2.504525 BFGS: 144 17:27:02 -73.962514 2.521717 BFGS: 145 17:27:02 -74.005534 2.519118 BFGS: 146 17:27:02 -74.045074 2.495425 BFGS: 147 17:27:03 -74.081737 2.458148 BFGS: 148 17:27:03 -74.116871 2.388921 BFGS: 149 17:27:03 -74.150329 2.329446 BFGS: 150 17:27:03 -74.182766 2.257455 BFGS: 151 17:27:03 -74.214304 2.175707 BFGS: 152 17:27:04 -74.245058 2.086629 BFGS: 153 17:27:04 -74.275120 1.992238 BFGS: 154 17:27:04 -74.304558 1.894191 BFGS: 155 17:27:04 -74.333444 1.793841 BFGS: 156 17:27:04 -74.361445 1.693877 BFGS: 157 17:27:05 -74.389155 1.780950 BFGS: 158 17:27:05 -74.416480 1.949932 BFGS: 159 17:27:05 -74.443396 2.113840 BFGS: 160 17:27:05 -74.469900 2.273151 BFGS: 161 17:27:05 -74.496280 2.428263 BFGS: 162 17:27:06 -74.521634 2.580070 BFGS: 163 17:27:06 -74.546824 2.728020 BFGS: 164 17:27:06 -74.571704 2.872547 BFGS: 165 17:27:06 -74.596216 3.013929 BFGS: 166 17:27:06 -74.620328 3.152385 BFGS: 167 17:27:07 -74.644012 3.288099 BFGS: 168 17:27:07 -74.667245 3.421235 BFGS: 169 17:27:07 -74.689998 3.551942 BFGS: 170 17:27:07 -74.712237 3.680353 BFGS: 171 17:27:08 -74.733926 3.806597 BFGS: 172 17:27:08 -74.755024 3.930789 BFGS: 173 17:27:08 -74.775494 4.053043 BFGS: 174 17:27:08 -74.795313 4.173460 BFGS: 175 17:27:08 -74.814523 4.292120 BFGS: 176 17:27:09 -74.833448 4.408998 BFGS: 177 17:27:09 -74.856203 4.522218 BFGS: 178 17:27:09 -74.887470 4.629920 BFGS: 179 17:27:09 -74.930551 4.731144 BFGS: 180 17:27:09 -74.986279 4.827468 BFGS: 181 17:27:10 -75.056767 4.915341 BFGS: 182 17:27:10 -75.137893 4.998672 BFGS: 183 17:27:10 -75.229482 5.077670 BFGS: 184 17:27:10 -75.331371 5.152622 BFGS: 185 17:27:10 -75.443449 5.223824 BFGS: 186 17:27:11 -75.565651 5.291562 BFGS: 187 17:27:11 -75.697956 5.356100 BFGS: 188 17:27:11 -75.840374 5.417681 BFGS: 189 17:27:11 -75.992942 5.476524 BFGS: 190 17:27:12 -76.155759 5.526726 BFGS: 191 17:27:12 -76.328704 5.580792 BFGS: 192 17:27:12 -76.512026 5.632638 BFGS: 193 17:27:12 -76.705807 5.682424 BFGS: 194 17:27:12 -76.910154 5.730284 BFGS: 195 17:27:12 -77.125182 5.776336 BFGS: 196 17:27:13 -77.351012 5.820680 BFGS: 197 17:27:13 -77.588216 5.858303 BFGS: 198 17:27:13 -77.836302 5.899787 BFGS: 199 17:27:13 -78.095891 5.939584 BFGS: 200 17:27:13 -78.366877 5.977884 BFGS: 201 17:27:14 -78.649316 6.014762 BFGS: 202 17:27:14 -78.943314 6.050253 BFGS: 203 17:27:14 -79.248986 6.084367 BFGS: 204 17:27:14 -79.566446 6.117098 BFGS: 205 17:27:14 -79.895801 6.148426 BFGS: 206 17:27:15 -80.237169 6.184446 BFGS: 207 17:27:15 -80.590922 6.212758 BFGS: 208 17:27:15 -80.956968 6.238795 BFGS: 209 17:27:15 -81.334750 6.264207 BFGS: 210 17:27:16 -81.725167 6.287694 BFGS: 211 17:27:16 -82.128195 6.314398 BFGS: 212 17:27:16 -82.544738 6.333588 BFGS: 213 17:27:16 -82.972766 6.350904 BFGS: 214 17:27:16 -83.412697 6.365930 BFGS: 215 17:27:17 -83.864485 6.378410 BFGS: 216 17:27:17 -84.328346 6.393440 BFGS: 217 17:27:17 -84.804613 6.399790 BFGS: 218 17:27:17 -85.291468 6.403029 BFGS: 219 17:27:17 -85.789033 6.402611 BFGS: 220 17:27:18 -86.296945 6.398138 BFGS: 221 17:27:18 -86.815249 6.394252 BFGS: 222 17:27:18 -87.345721 6.381050 BFGS: 223 17:27:18 -87.884861 6.360898 BFGS: 224 17:27:18 -88.430710 6.335579 BFGS: 225 17:27:18 -88.984588 6.303347 BFGS: 226 17:27:19 -89.543907 6.264417 BFGS: 227 17:27:19 -90.108422 6.222815 BFGS: 228 17:27:19 -90.678263 6.173610 BFGS: 229 17:27:19 -91.251786 6.108947 BFGS: 230 17:27:19 -91.825465 6.035545 BFGS: 231 17:27:20 -92.400863 5.950657 BFGS: 232 17:27:20 -92.975895 5.863928 BFGS: 233 17:27:20 -93.550298 5.753944 BFGS: 234 17:27:20 -94.122066 5.629926 BFGS: 235 17:27:20 -94.690667 5.490213 BFGS: 236 17:27:21 -95.256902 5.332343 BFGS: 237 17:27:21 -95.817745 5.155380 BFGS: 238 17:27:21 -96.370280 4.960313 BFGS: 239 17:27:21 -96.915438 4.928188 BFGS: 240 17:27:21 -97.449643 4.933878 BFGS: 241 17:27:22 -97.972315 4.927570 BFGS: 242 17:27:22 -98.481707 4.909156 BFGS: 243 17:27:22 -98.976124 4.895297 BFGS: 244 17:27:22 -99.455822 4.844436 BFGS: 245 17:27:23 -99.914424 4.795956 BFGS: 246 17:27:23 -100.354087 4.726927 BFGS: 247 17:27:23 -100.771243 4.647530 BFGS: 248 17:27:24 -101.164370 4.559160 BFGS: 249 17:27:24 -101.533127 4.466144 BFGS: 250 17:27:24 -101.873492 4.357227 BFGS: 251 17:27:25 -102.182918 4.252992 BFGS: 252 17:27:25 -102.460234 4.151728 BFGS: 253 17:27:25 -102.703274 4.062718 BFGS: 254 17:27:26 -102.911069 4.031189 BFGS: 255 17:27:26 -103.073789 4.425495 BFGS: 256 17:27:26 -103.202604 5.634513 BFGS: 257 17:27:27 -103.317253 6.895378 BFGS: 258 17:27:27 -103.454739 8.029752 BFGS: 259 17:27:27 -103.699543 9.071958 BFGS: 260 17:27:28 -104.063701 9.327001 BFGS: 261 17:27:28 -104.437472 8.859124 BFGS: 262 17:27:28 -104.862513 8.466396 BFGS: 263 17:27:28 -105.349384 8.222067 BFGS: 264 17:27:29 -105.818895 8.095675 BFGS: 265 17:27:29 -106.286521 8.384176 BFGS: 266 17:27:29 -106.756103 8.815378 BFGS: 267 17:27:30 -107.230935 9.260798 BFGS: 268 17:27:30 -107.704412 9.643735 BFGS: 269 17:27:30 -108.200716 10.054580 BFGS: 270 17:27:31 -108.700215 10.397530 BFGS: 271 17:27:31 -109.222373 10.736344 BFGS: 272 17:27:31 -109.740250 11.024074 BFGS: 273 17:27:32 -110.248265 11.242303 BFGS: 274 17:27:32 -110.746945 11.406282 BFGS: 275 17:27:32 -111.219237 11.501907 BFGS: 276 17:27:32 -111.661141 11.538182 BFGS: 277 17:27:33 -112.072890 11.508825 BFGS: 278 17:27:33 -112.454342 11.452726 BFGS: 279 17:27:33 -112.807151 11.327379 BFGS: 280 17:27:34 -113.129473 11.179049 BFGS: 281 17:27:34 -113.423669 10.981043 BFGS: 282 17:27:34 -113.689228 10.771997 BFGS: 283 17:27:35 -113.927885 10.514481 BFGS: 284 17:27:35 -114.139026 10.256588 BFGS: 285 17:27:35 -114.324827 9.955398 BFGS: 286 17:27:36 -114.485194 9.666960 BFGS: 287 17:27:36 -114.622514 9.326795 BFGS: 288 17:27:36 -114.737076 9.105155 BFGS: 289 17:27:36 -114.832228 8.922574 BFGS: 290 17:27:37 -114.909020 8.675300 BFGS: 291 17:27:37 -114.973944 8.491042 BFGS: 292 17:27:37 -115.030290 8.130487 BFGS: 293 17:27:38 -115.093610 8.002174 BFGS: 294 17:27:38 -115.183174 7.547787 BFGS: 295 17:27:38 -115.356126 7.140881 BFGS: 296 17:27:39 -115.706517 6.497341 BFGS: 297 17:27:39 -116.498358 5.400783 BFGS: 298 17:27:39 -118.448193 6.165663 BFGS: 299 17:27:39 -119.102519 5.932346 BFGS: 300 17:27:40 -119.523393 5.579033 BFGS: 301 17:27:40 -119.860236 5.199149 BFGS: 302 17:27:40 -120.152935 4.788445 BFGS: 303 17:27:41 -120.411624 4.359690 BFGS: 304 17:27:41 -120.642887 3.907835 BFGS: 305 17:27:41 -120.847304 3.433409 BFGS: 306 17:27:42 -121.025810 2.942282 BFGS: 307 17:27:42 -121.177832 2.414733 BFGS: 308 17:27:42 -121.301250 1.854760 BFGS: 309 17:27:42 -121.395451 1.256901 BFGS: 310 17:27:43 -121.457904 0.627724 BFGS: 311 17:27:43 -121.487171 0.543318 BFGS: 312 17:27:43 -121.489231 0.580116 BFGS: 313 17:27:44 -121.489356 0.584267 BFGS: 314 17:27:44 -121.489743 0.606339 BFGS: 315 17:27:44 -121.489989 0.618330 BFGS: 316 17:27:45 -121.490822 0.644766 BFGS: 317 17:27:45 -121.492759 0.682977 BFGS: 318 17:27:45 -121.498086 0.749335 BFGS: 319 17:27:46 -121.511959 0.859372 BFGS: 320 17:27:46 -121.531858 0.952375 BFGS: 321 17:27:46 -121.554007 1.020905 BFGS: 322 17:27:47 -121.577961 1.077185 BFGS: 323 17:27:47 -121.603196 1.126800 BFGS: 324 17:27:48 -121.629274 1.172768 BFGS: 325 17:27:48 -121.655749 1.235374 BFGS: 326 17:27:48 -121.683633 1.279977 BFGS: 327 17:27:48 -121.712086 1.322647 BFGS: 328 17:27:48 -121.741233 1.364253 BFGS: 329 17:27:49 -121.771188 1.404880 BFGS: 330 17:27:49 -121.802055 1.444502 BFGS: 331 17:27:49 -121.834063 1.485303 BFGS: 332 17:27:49 -121.867320 1.523119 BFGS: 333 17:27:49 -121.901750 1.568412 BFGS: 334 17:27:50 -121.937975 1.603497 BFGS: 335 17:27:50 -121.975444 1.637569 BFGS: 336 17:27:50 -122.014253 1.670654 BFGS: 337 17:27:50 -122.054447 1.702759 BFGS: 338 17:27:50 -122.096061 1.733907 BFGS: 339 17:27:51 -122.139125 1.764126 BFGS: 340 17:27:51 -122.183663 1.793449 BFGS: 341 17:27:51 -122.229695 1.821909 BFGS: 342 17:27:51 -122.277237 1.849544 BFGS: 343 17:27:51 -122.326301 1.876389 BFGS: 344 17:27:52 -122.376897 1.902479 BFGS: 345 17:27:52 -122.429032 1.927853 BFGS: 346 17:27:52 -122.482710 1.952546 BFGS: 347 17:27:52 -122.537935 1.976594 BFGS: 348 17:27:52 -122.594709 2.000032 BFGS: 349 17:27:53 -122.653034 2.022894 BFGS: 350 17:27:53 -122.712909 2.045215 BFGS: 351 17:27:53 -122.774335 2.067026 BFGS: 352 17:27:53 -122.837312 2.088360 BFGS: 353 17:27:53 -122.901847 2.113203 BFGS: 354 17:27:53 -122.968305 2.134291 BFGS: 355 17:27:54 -123.036284 2.154549 BFGS: 356 17:27:54 -123.105909 2.177944 BFGS: 357 17:27:54 -123.177139 2.196960 BFGS: 358 17:27:54 -123.249930 2.215910 BFGS: 359 17:27:54 -123.324279 2.234650 BFGS: 360 17:27:55 -123.400188 2.253163 BFGS: 361 17:27:55 -123.477661 2.271462 BFGS: 362 17:27:55 -123.556703 2.289571 BFGS: 363 17:27:55 -123.637320 2.307514 BFGS: 364 17:27:55 -123.719520 2.325315 BFGS: 365 17:27:56 -123.803373 2.344870 BFGS: 366 17:27:56 -123.888957 2.362724 BFGS: 367 17:27:56 -123.976113 2.380329 BFGS: 368 17:27:56 -124.064887 2.397816 BFGS: 369 17:27:56 -124.155296 2.415263 BFGS: 370 17:27:57 -124.247354 2.432708 BFGS: 371 17:27:57 -124.341076 2.450178 BFGS: 372 17:27:57 -124.436796 2.475796 BFGS: 373 17:27:57 -124.534368 2.493057 BFGS: 374 17:27:57 -124.633626 2.510695 BFGS: 375 17:27:58 -124.734716 2.539138 BFGS: 376 17:27:58 -124.838137 2.563289 BFGS: 377 17:27:58 -124.943396 2.580505 BFGS: 378 17:27:58 -125.050591 2.600367 BFGS: 379 17:27:58 -125.159724 2.619735 BFGS: 380 17:27:59 -125.270715 2.638783 BFGS: 381 17:27:59 -125.383602 2.657936 BFGS: 382 17:27:59 -125.498422 2.677348 BFGS: 383 17:27:59 -125.615212 2.697080 BFGS: 384 17:27:59 -125.734007 2.717167 BFGS: 385 17:28:00 -125.854844 2.737637 BFGS: 386 17:28:00 -125.977762 2.758520 BFGS: 387 17:28:00 -126.102804 2.779842 BFGS: 388 17:28:00 -126.230011 2.801634 BFGS: 389 17:28:01 -126.359428 2.823923 BFGS: 390 17:28:01 -126.491103 2.846741 BFGS: 391 17:28:01 -126.625085 2.870116 BFGS: 392 17:28:01 -126.761423 2.894080 BFGS: 393 17:28:02 -126.900172 2.918664 BFGS: 394 17:28:02 -127.041386 2.943901 BFGS: 395 17:28:02 -127.185191 2.976725 BFGS: 396 17:28:02 -127.331754 3.002874 BFGS: 397 17:28:02 -127.480984 3.030161 BFGS: 398 17:28:03 -127.632970 3.065823 BFGS: 399 17:28:03 -127.788136 3.094765 BFGS: 400 17:28:03 -127.946103 3.124724 BFGS: 401 17:28:03 -128.106992 3.155562 BFGS: 402 17:28:04 -128.270879 3.187328 BFGS: 403 17:28:04 -128.437840 3.220065 BFGS: 404 17:28:04 -128.608302 3.268588 BFGS: 405 17:28:04 -128.782475 3.303308 BFGS: 406 17:28:05 -128.959910 3.339215 BFGS: 407 17:28:05 -129.140768 3.376316 BFGS: 408 17:28:05 -129.325136 3.414601 BFGS: 409 17:28:05 -129.513106 3.454105 BFGS: 410 17:28:06 -129.704985 3.502135 BFGS: 411 17:28:06 -129.900790 3.543977 BFGS: 412 17:28:06 -130.100513 3.587175 BFGS: 413 17:28:06 -130.304265 3.631965 BFGS: 414 17:28:06 -130.512142 3.678237 BFGS: 415 17:28:07 -130.724257 3.726000 BFGS: 416 17:28:07 -130.940724 3.775291 BFGS: 417 17:28:07 -131.161756 3.832850 BFGS: 418 17:28:07 -131.387485 3.884554 BFGS: 419 17:28:08 -131.617972 3.938528 BFGS: 420 17:28:08 -131.853326 3.994368 BFGS: 421 17:28:08 -132.093779 4.055523 BFGS: 422 17:28:08 -132.339487 4.115633 BFGS: 423 17:28:09 -132.590410 4.176986 BFGS: 424 17:28:09 -132.846741 4.240209 BFGS: 425 17:28:09 -133.108628 4.305352 BFGS: 426 17:28:09 -133.376319 4.373789 BFGS: 427 17:28:09 -133.649920 4.442953 BFGS: 428 17:28:10 -133.929498 4.514047 BFGS: 429 17:28:10 -134.215266 4.587337 BFGS: 430 17:28:10 -134.507376 4.662775 BFGS: 431 17:28:10 -134.805999 4.749197 BFGS: 432 17:28:11 -135.112275 4.842854 BFGS: 433 17:28:11 -135.425379 4.924323 BFGS: 434 17:28:11 -135.745582 5.008612 BFGS: 435 17:28:11 -136.073029 5.095461 BFGS: 436 17:28:12 -136.407877 5.184664 BFGS: 437 17:28:12 -136.750553 5.280581 BFGS: 438 17:28:12 -137.101034 5.374664 BFGS: 439 17:28:12 -137.459490 5.477408 BFGS: 440 17:28:13 -137.826193 5.575180 BFGS: 441 17:28:13 -138.201478 5.684316 BFGS: 442 17:28:13 -138.585635 5.788030 BFGS: 443 17:28:13 -138.978404 5.893566 BFGS: 444 17:28:14 -139.379995 6.001111 BFGS: 445 17:28:14 -139.790573 6.110633 BFGS: 446 17:28:14 -140.210297 6.222044 BFGS: 447 17:28:14 -140.639703 6.343565 BFGS: 448 17:28:15 -141.078762 6.458819 BFGS: 449 17:28:15 -141.527361 6.575410 BFGS: 450 17:28:15 -141.985638 6.693236 BFGS: 451 17:28:15 -142.453914 6.818480 BFGS: 452 17:28:16 -142.932746 6.947450 BFGS: 453 17:28:16 -143.421494 7.067921 BFGS: 454 17:28:16 -143.920138 7.188464 BFGS: 455 17:28:16 -144.428689 7.308628 BFGS: 456 17:28:17 -144.947102 7.428005 BFGS: 457 17:28:17 -145.475289 7.546084 BFGS: 458 17:28:17 -146.013112 7.662280 BFGS: 459 17:28:18 -146.560378 7.775932 BFGS: 460 17:28:18 -147.116836 7.886296 BFGS: 461 17:28:18 -147.682198 7.998826 BFGS: 462 17:28:18 -148.256464 8.107175 BFGS: 463 17:28:18 -148.839090 8.202714 BFGS: 464 17:28:19 -149.429100 8.298379 BFGS: 465 17:28:19 -150.026434 8.378596 BFGS: 466 17:28:19 -150.629645 8.448507 BFGS: 467 17:28:20 -151.237894 8.506943 BFGS: 468 17:28:20 -151.850112 8.552162 BFGS: 469 17:28:20 -152.465091 8.582304 BFGS: 470 17:28:20 -153.081464 8.595331 BFGS: 471 17:28:21 -153.697693 8.589030 BFGS: 472 17:28:21 -154.312130 8.561066 BFGS: 473 17:28:21 -154.923061 8.509033 BFGS: 474 17:28:21 -155.528924 8.436376 BFGS: 475 17:28:22 -156.127489 8.328841 BFGS: 476 17:28:22 -156.716947 8.208397 BFGS: 477 17:28:22 -157.295163 8.033145 BFGS: 478 17:28:22 -157.858035 7.832007 BFGS: 479 17:28:23 -158.403633 7.576542 BFGS: 480 17:28:23 -158.928536 7.282739 BFGS: 481 17:28:23 -159.429558 6.933054 BFGS: 482 17:28:23 -159.902680 6.530516 BFGS: 483 17:28:24 -160.344208 6.070869 BFGS: 484 17:28:24 -160.750074 5.550051 BFGS: 485 17:28:24 -161.116039 4.963915 BFGS: 486 17:28:25 -161.437649 4.308315 BFGS: 487 17:28:25 -161.710265 3.579161 BFGS: 488 17:28:25 -161.929075 2.772510 BFGS: 489 17:28:25 -162.089121 1.884711 BFGS: 490 17:28:26 -162.185347 0.912757 BFGS: 491 17:28:26 -162.213106 0.078602 BFGS: 492 17:28:26 -162.213296 0.010425 BFGS: 493 17:28:26 -162.213297 0.009018 BFGS: 494 17:28:27 -162.213297 0.009475 BFGS: 495 17:28:27 -162.213300 0.010387 BFGS: 496 17:28:27 -162.213302 0.008099 BFGS: 497 17:28:27 -162.213304 0.003621 BFGS: 498 17:28:28 -162.213304 0.000929 BFGS: 499 17:28:28 -162.213304 0.000075 BFGS: 500 17:28:28 -162.213304 0.000007 BFGS: 501 17:28:29 -162.213304 0.000001 BFGS: 502 17:28:29 -162.213304 0.000000 BFGS: 503 17:28:29 -162.213304 0.000000 BFGS: 504 17:28:29 -162.213304 0.000000 Minimization converged after 504 steps. Maximum force component: 2.3058629584002535e-10 eV/Angstrom Maximum stress component: 2.366245917045561e-10 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 = [[5.20803622e-34 1.32791024e-01 3.67208976e-01] [0.00000000e+00 8.67208976e-01 3.67208976e-01] [6.58287657e-35 1.32791024e-01 6.32791024e-01] [0.00000000e+00 8.67208976e-01 6.32791024e-01] [8.96605545e-34 6.32791024e-01 8.67208976e-01] [0.00000000e+00 3.67208976e-01 8.67208976e-01] [9.74654190e-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([[2.688210092061739, 1.3491889048963578e-51, 1.1157437560195576e-36], [3.797754460349619e-54, 9.905879849965409, -3.5341131001627874e-15], [5.114625430582237e-38, -2.0574166693417725e-15, 9.905879849829065]]) forces = [[ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11]] stress = [-1.08936888e-10 -2.71313896e-11 -2.36624592e-10 -4.04924566e-26 -5.78594378e-35 -1.28473760e-50] energy per atom = -10.138331491747712 =============================================== 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.