element(s): ['I', 'Rb'] AFLOW prototype label: A3B_oP16_62_3c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0319', '0.63185852', '0.91694087', '0.16135934', '0.64301389', '0.37040339', '0.44921116', '0.57104743', '0.26458817', '0.32665465', '0.97436354'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['I', 'I', 'I', 'Rb'] representative atom coordinates = [[0.16135934 0.25 0.64301389] [0.37040339 0.25 0.44921116] [0.57104743 0.25 0.26458817] [0.32665465 0.25 0.97436354]] spacegroup = 62 cell = [[11.0319, 0, 0], [0, 6.9706, 0], [0, 0, 10.1156]] ========================================= Step Time Energy fmax BFGS: 0 16:26:38 -55.308877 5.175987 BFGS: 1 16:26:39 -56.121081 5.192743 BFGS: 2 16:26:39 -56.931733 5.202585 BFGS: 3 16:26:39 -57.740736 5.205391 BFGS: 4 16:26:39 -58.544900 5.195300 BFGS: 5 16:26:39 -59.341812 5.173379 BFGS: 6 16:26:39 -60.129124 5.140413 BFGS: 7 16:26:39 -60.905009 5.094008 BFGS: 8 16:26:40 -61.669307 5.034441 BFGS: 9 16:26:40 -62.420049 4.988264 BFGS: 10 16:26:40 -63.157075 4.971545 BFGS: 11 16:26:40 -63.879898 4.972499 BFGS: 12 16:26:41 -64.589074 4.968205 BFGS: 13 16:26:41 -65.285452 4.962224 BFGS: 14 16:26:42 -65.970123 4.947565 BFGS: 15 16:26:42 -66.643970 4.927917 BFGS: 16 16:26:42 -67.307985 4.900578 BFGS: 17 16:26:42 -67.963151 4.869836 BFGS: 18 16:26:42 -68.610827 4.830561 BFGS: 19 16:26:43 -69.252018 4.786138 BFGS: 20 16:26:43 -69.886703 4.733933 BFGS: 21 16:26:43 -70.512468 4.673941 BFGS: 22 16:26:43 -71.130715 4.606748 BFGS: 23 16:26:44 -71.742656 4.533099 BFGS: 24 16:26:44 -72.349359 4.455343 BFGS: 25 16:26:45 -72.951921 4.368452 BFGS: 26 16:26:45 -73.551095 4.512431 BFGS: 27 16:26:45 -74.147544 4.750840 BFGS: 28 16:26:45 -74.742059 4.979186 BFGS: 29 16:26:46 -75.335169 5.196740 BFGS: 30 16:26:46 -75.927229 5.401287 BFGS: 31 16:26:46 -76.518882 5.592753 BFGS: 32 16:26:46 -77.109031 5.769253 BFGS: 33 16:26:46 -77.698758 5.927952 BFGS: 34 16:26:47 -78.288748 6.069664 BFGS: 35 16:26:48 -78.878716 6.189430 BFGS: 36 16:26:48 -79.468379 6.285129 BFGS: 37 16:26:49 -80.055932 6.354771 BFGS: 38 16:26:49 -80.636889 6.395394 BFGS: 39 16:26:49 -81.210584 6.405360 BFGS: 40 16:26:49 -81.775877 6.380782 BFGS: 41 16:26:49 -82.331873 6.317389 BFGS: 42 16:26:50 -82.876611 6.211150 BFGS: 43 16:26:50 -83.409026 6.058582 BFGS: 44 16:26:50 -83.926831 5.850421 BFGS: 45 16:26:51 -84.427601 5.577189 BFGS: 46 16:26:51 -84.907861 5.224580 BFGS: 47 16:26:52 -85.366255 4.767943 BFGS: 48 16:26:52 -85.800118 4.171751 BFGS: 49 16:26:52 -86.193594 3.432065 BFGS: 50 16:26:53 -86.597417 3.253742 BFGS: 51 16:26:53 -87.116204 3.130647 BFGS: 52 16:26:53 -87.562863 2.562458 BFGS: 53 16:26:53 -87.917809 1.858179 BFGS: 54 16:26:54 -88.202538 1.104482 BFGS: 55 16:26:54 -88.420164 0.811091 BFGS: 56 16:26:54 -88.576354 0.690775 BFGS: 57 16:26:54 -88.686677 1.181707 BFGS: 58 16:26:54 -88.777562 1.763498 BFGS: 59 16:26:54 -88.888914 2.209112 BFGS: 60 16:26:55 -89.020282 2.572283 BFGS: 61 16:26:55 -89.165894 2.895810 BFGS: 62 16:26:55 -89.319242 3.201395 BFGS: 63 16:26:55 -89.468896 3.500428 BFGS: 64 16:26:56 -89.611075 3.794164 BFGS: 65 16:26:56 -89.743526 4.073558 BFGS: 66 16:26:56 -89.867304 4.328503 BFGS: 67 16:26:56 -89.986655 4.552659 BFGS: 68 16:26:57 -90.107266 4.737454 BFGS: 69 16:26:57 -90.232604 4.867508 BFGS: 70 16:26:57 -90.368490 4.928120 BFGS: 71 16:26:58 -90.519801 4.903819 BFGS: 72 16:26:58 -90.673250 4.784559 BFGS: 73 16:26:58 -90.830892 4.577454 BFGS: 74 16:26:59 -90.996122 4.294554 BFGS: 75 16:26:59 -91.170206 3.946941 BFGS: 76 16:26:59 -91.351437 3.545520 BFGS: 77 16:26:59 -91.534735 3.099614 BFGS: 78 16:26:59 -91.712865 2.612611 BFGS: 79 16:27:00 -91.879069 2.090440 BFGS: 80 16:27:00 -92.029223 1.537393 BFGS: 81 16:27:00 -92.163804 1.270412 BFGS: 82 16:27:00 -92.291805 1.243422 BFGS: 83 16:27:00 -92.433162 1.260798 BFGS: 84 16:27:01 -92.600815 1.864104 BFGS: 85 16:27:01 -92.774839 2.273833 BFGS: 86 16:27:01 -92.972811 2.406114 BFGS: 87 16:27:02 -93.176895 2.172677 BFGS: 88 16:27:02 -93.342543 1.809975 BFGS: 89 16:27:03 -93.491346 1.457073 BFGS: 90 16:27:03 -93.622894 1.252438 BFGS: 91 16:27:03 -93.734329 1.075955 BFGS: 92 16:27:03 -93.822093 0.852282 BFGS: 93 16:27:03 -93.885118 0.577972 BFGS: 94 16:27:03 -93.926424 0.453912 BFGS: 95 16:27:03 -93.953571 0.441782 BFGS: 96 16:27:03 -93.975970 0.328183 BFGS: 97 16:27:03 -93.997119 0.525031 BFGS: 98 16:27:04 -94.011503 0.582985 BFGS: 99 16:27:04 -94.032536 0.579137 BFGS: 100 16:27:04 -94.063812 0.567262 BFGS: 101 16:27:04 -94.099402 0.623992 BFGS: 102 16:27:04 -94.135443 0.728643 BFGS: 103 16:27:04 -94.173300 0.866374 BFGS: 104 16:27:04 -94.213347 1.029952 BFGS: 105 16:27:04 -94.255509 1.199575 BFGS: 106 16:27:04 -94.299495 1.374906 BFGS: 107 16:27:04 -94.344632 1.555650 BFGS: 108 16:27:04 -94.390715 1.727496 BFGS: 109 16:27:04 -94.436389 1.899140 BFGS: 110 16:27:04 -94.489192 2.136500 BFGS: 111 16:27:04 -94.534715 2.309289 BFGS: 112 16:27:04 -94.580722 2.502843 BFGS: 113 16:27:05 -94.624211 2.678167 BFGS: 114 16:27:05 -94.666124 2.848518 BFGS: 115 16:27:05 -94.705856 3.006110 BFGS: 116 16:27:05 -94.745147 3.157940 BFGS: 117 16:27:05 -94.783679 3.295548 BFGS: 118 16:27:06 -94.822350 3.423687 BFGS: 119 16:27:06 -94.861981 3.537823 BFGS: 120 16:27:06 -94.903194 3.639553 BFGS: 121 16:27:06 -94.946840 3.729528 BFGS: 122 16:27:07 -94.993141 3.808577 BFGS: 123 16:27:07 -95.042277 3.874435 BFGS: 124 16:27:07 -95.094130 3.928958 BFGS: 125 16:27:07 -95.148448 3.975255 BFGS: 126 16:27:07 -95.204774 4.010609 BFGS: 127 16:27:07 -95.262412 4.040864 BFGS: 128 16:27:08 -95.320600 4.064893 BFGS: 129 16:27:08 -95.379567 4.094549 BFGS: 130 16:27:08 -95.438097 4.111222 BFGS: 131 16:27:08 -95.497184 4.125835 BFGS: 132 16:27:08 -95.556212 4.136203 BFGS: 133 16:27:08 -95.616470 4.144161 BFGS: 134 16:27:08 -95.677471 4.143833 BFGS: 135 16:27:08 -95.741217 4.136856 BFGS: 136 16:27:08 -95.808487 4.116930 BFGS: 137 16:27:08 -95.881409 4.091034 BFGS: 138 16:27:08 -95.963601 4.046387 BFGS: 139 16:27:09 -96.060014 3.983597 BFGS: 140 16:27:09 -96.176891 3.894879 BFGS: 141 16:27:09 -96.324007 3.773621 BFGS: 142 16:27:09 -96.506318 3.625059 BFGS: 143 16:27:09 -96.732158 3.438135 BFGS: 144 16:27:09 -97.015085 3.216692 BFGS: 145 16:27:09 -97.361262 3.134950 BFGS: 146 16:27:09 -97.779038 3.343845 BFGS: 147 16:27:09 -98.265506 3.643433 BFGS: 148 16:27:09 -98.796552 3.933809 BFGS: 149 16:27:09 -99.314108 4.189250 BFGS: 150 16:27:09 -99.823451 4.408119 BFGS: 151 16:27:09 -100.308522 4.612755 BFGS: 152 16:27:09 -100.788907 4.792030 BFGS: 153 16:27:09 -101.237015 4.943670 BFGS: 154 16:27:09 -101.682185 5.077535 BFGS: 155 16:27:09 -102.092189 5.188112 BFGS: 156 16:27:09 -102.512626 5.274147 BFGS: 157 16:27:09 -102.869765 5.338535 BFGS: 158 16:27:09 -103.241738 5.368695 BFGS: 159 16:27:09 -103.540277 5.384111 BFGS: 160 16:27:09 -103.842844 5.446293 BFGS: 161 16:27:09 -104.108867 5.646608 BFGS: 162 16:27:09 -104.360374 5.850884 BFGS: 163 16:27:09 -104.611827 5.911553 BFGS: 164 16:27:09 -104.820629 6.114167 BFGS: 165 16:27:09 -105.064923 5.996387 BFGS: 166 16:27:09 -105.259183 6.083387 BFGS: 167 16:27:09 -105.470903 5.983979 BFGS: 168 16:27:09 -105.667305 5.909312 BFGS: 169 16:27:09 -105.868691 5.738105 BFGS: 170 16:27:09 -106.064344 5.546201 BFGS: 171 16:27:09 -106.265214 5.273554 BFGS: 172 16:27:09 -106.461213 4.987463 BFGS: 173 16:27:09 -106.667033 4.601133 BFGS: 174 16:27:10 -106.870720 4.209199 BFGS: 175 16:27:10 -107.095916 3.668923 BFGS: 176 16:27:10 -107.323057 3.136403 BFGS: 177 16:27:10 -107.511501 2.612310 BFGS: 178 16:27:10 -107.693219 2.431443 BFGS: 179 16:27:10 -107.867343 2.592751 BFGS: 180 16:27:10 -108.050019 2.713353 BFGS: 181 16:27:10 -108.235349 2.824083 BFGS: 182 16:27:10 -108.433224 2.907183 BFGS: 183 16:27:10 -108.639166 2.983938 BFGS: 184 16:27:10 -108.857279 3.040442 BFGS: 185 16:27:10 -109.084084 3.089452 BFGS: 186 16:27:10 -109.323325 3.120498 BFGS: 187 16:27:10 -109.571613 3.138430 BFGS: 188 16:27:10 -109.832201 3.140866 BFGS: 189 16:27:10 -110.101604 3.128454 BFGS: 190 16:27:10 -110.366943 3.098376 BFGS: 191 16:27:10 -110.613006 3.060262 BFGS: 192 16:27:10 -110.850698 3.006266 BFGS: 193 16:27:10 -111.071638 2.945995 BFGS: 194 16:27:10 -111.289025 2.871833 BFGS: 195 16:27:10 -111.488370 2.792348 BFGS: 196 16:27:10 -111.687464 2.706022 BFGS: 197 16:27:10 -111.868299 2.609614 BFGS: 198 16:27:10 -112.049118 2.501442 BFGS: 199 16:27:10 -112.215275 2.390458 BFGS: 200 16:27:10 -112.377692 2.267717 BFGS: 201 16:27:10 -112.528269 2.141544 BFGS: 202 16:27:10 -112.672955 2.006725 BFGS: 203 16:27:10 -112.807714 1.873347 BFGS: 204 16:27:11 -112.934662 1.724713 BFGS: 205 16:27:11 -113.053004 1.570380 BFGS: 206 16:27:11 -113.163985 1.407658 BFGS: 207 16:27:11 -113.265828 1.238429 BFGS: 208 16:27:11 -113.359261 1.060956 BFGS: 209 16:27:11 -113.443059 0.874759 BFGS: 210 16:27:11 -113.518392 0.683891 BFGS: 211 16:27:11 -113.583183 0.483129 BFGS: 212 16:27:11 -113.639029 0.517664 BFGS: 213 16:27:11 -113.684709 0.610056 BFGS: 214 16:27:12 -113.723377 0.615131 BFGS: 215 16:27:12 -113.756269 0.714603 BFGS: 216 16:27:12 -113.793552 0.893458 BFGS: 217 16:27:12 -113.842665 1.020512 BFGS: 218 16:27:12 -113.899094 1.036362 BFGS: 219 16:27:12 -113.948433 0.970162 BFGS: 220 16:27:12 -113.988742 0.850250 BFGS: 221 16:27:12 -114.019089 0.726409 BFGS: 222 16:27:12 -114.045906 0.639159 BFGS: 223 16:27:12 -114.072281 0.572503 BFGS: 224 16:27:12 -114.099946 0.538094 BFGS: 225 16:27:12 -114.129859 0.674609 BFGS: 226 16:27:12 -114.163130 0.822146 BFGS: 227 16:27:12 -114.198882 0.980788 BFGS: 228 16:27:12 -114.237652 1.134060 BFGS: 229 16:27:12 -114.275870 1.276306 BFGS: 230 16:27:13 -114.312813 1.392548 BFGS: 231 16:27:13 -114.348897 1.494038 BFGS: 232 16:27:13 -114.384328 1.576705 BFGS: 233 16:27:13 -114.419531 1.646328 BFGS: 234 16:27:13 -114.454664 1.698867 BFGS: 235 16:27:13 -114.490153 1.742248 BFGS: 236 16:27:13 -114.525995 1.767687 BFGS: 237 16:27:13 -114.562846 1.789547 BFGS: 238 16:27:13 -114.599861 1.792305 BFGS: 239 16:27:13 -114.637318 1.788086 BFGS: 240 16:27:13 -114.675774 1.778750 BFGS: 241 16:27:13 -114.715002 1.760448 BFGS: 242 16:27:13 -114.755357 1.733264 BFGS: 243 16:27:13 -114.796722 1.693611 BFGS: 244 16:27:13 -114.839228 1.658772 BFGS: 245 16:27:13 -114.881664 1.587616 BFGS: 246 16:27:13 -114.925980 1.579122 BFGS: 247 16:27:13 -114.968674 1.474593 BFGS: 248 16:27:13 -115.012865 1.434746 BFGS: 249 16:27:13 -115.057257 1.354471 BFGS: 250 16:27:13 -115.101545 1.288568 BFGS: 251 16:27:13 -115.145385 1.207410 BFGS: 252 16:27:13 -115.188777 1.129590 BFGS: 253 16:27:13 -115.231036 1.047180 BFGS: 254 16:27:13 -115.271545 0.965683 BFGS: 255 16:27:13 -115.309206 0.913461 BFGS: 256 16:27:13 -115.343810 0.886033 BFGS: 257 16:27:13 -115.375503 0.859166 BFGS: 258 16:27:13 -115.402945 0.841923 BFGS: 259 16:27:13 -115.427468 0.821659 BFGS: 260 16:27:14 -115.449227 0.905636 BFGS: 261 16:27:14 -115.468744 1.002498 BFGS: 262 16:27:14 -115.486587 1.104559 BFGS: 263 16:27:14 -115.503447 1.202657 BFGS: 264 16:27:14 -115.519532 1.308014 BFGS: 265 16:27:14 -115.535222 1.409788 BFGS: 266 16:27:14 -115.550847 1.515716 BFGS: 267 16:27:14 -115.566495 1.619714 BFGS: 268 16:27:14 -115.582217 1.727154 BFGS: 269 16:27:14 -115.598081 1.834177 BFGS: 270 16:27:14 -115.614246 1.942950 BFGS: 271 16:27:14 -115.630800 2.050954 BFGS: 272 16:27:14 -115.647330 2.163539 BFGS: 273 16:27:14 -115.664370 2.275202 BFGS: 274 16:27:14 -115.681884 2.388546 BFGS: 275 16:27:14 -115.699788 2.503335 BFGS: 276 16:27:14 -115.718076 2.618644 BFGS: 277 16:27:14 -115.737151 2.735182 BFGS: 278 16:27:14 -115.756362 2.852495 BFGS: 279 16:27:14 -115.776606 2.972223 BFGS: 280 16:27:14 -115.796995 3.090193 BFGS: 281 16:27:14 -115.818690 3.212093 BFGS: 282 16:27:14 -115.840687 3.330451 BFGS: 283 16:27:14 -115.863963 3.451894 BFGS: 284 16:27:14 -115.887910 3.572271 BFGS: 285 16:27:14 -115.913249 3.692764 BFGS: 286 16:27:14 -115.940136 3.813597 BFGS: 287 16:27:14 -115.967087 3.936621 BFGS: 288 16:27:14 -115.995832 4.057392 BFGS: 289 16:27:14 -116.025181 4.177494 BFGS: 290 16:27:14 -116.056375 4.299080 BFGS: 291 16:27:14 -116.088716 4.416516 BFGS: 292 16:27:14 -116.122675 4.537166 BFGS: 293 16:27:14 -116.158609 4.649530 BFGS: 294 16:27:14 -116.194949 4.774292 BFGS: 295 16:27:14 -116.234061 4.887088 BFGS: 296 16:27:14 -116.274449 5.003376 BFGS: 297 16:27:14 -116.317396 5.118193 BFGS: 298 16:27:14 -116.361544 5.229079 BFGS: 299 16:27:14 -116.408628 5.344878 BFGS: 300 16:27:14 -116.456598 5.450456 BFGS: 301 16:27:14 -116.507455 5.564516 BFGS: 302 16:27:14 -116.559953 5.668263 BFGS: 303 16:27:15 -116.614998 5.778041 BFGS: 304 16:27:15 -116.672196 5.879947 BFGS: 305 16:27:15 -116.732118 5.984161 BFGS: 306 16:27:15 -116.794084 6.085070 BFGS: 307 16:27:15 -116.858953 6.184386 BFGS: 308 16:27:15 -116.925994 6.281737 BFGS: 309 16:27:15 -116.995745 6.378221 BFGS: 310 16:27:15 -117.067784 6.471771 BFGS: 311 16:27:15 -117.142240 6.565549 BFGS: 312 16:27:15 -117.218664 6.656983 BFGS: 313 16:27:15 -117.301796 6.743406 BFGS: 314 16:27:15 -117.388209 6.818650 BFGS: 315 16:27:15 -117.472054 6.890664 BFGS: 316 16:27:15 -117.579845 6.968517 BFGS: 317 16:27:15 -117.694439 6.988513 BFGS: 318 16:27:15 -117.790318 6.838925 BFGS: 319 16:27:15 -117.931841 6.865281 BFGS: 320 16:27:15 -118.080257 6.901551 BFGS: 321 16:27:15 -118.240243 6.907250 BFGS: 322 16:27:15 -118.410825 6.912083 BFGS: 323 16:27:15 -118.592563 6.900401 BFGS: 324 16:27:15 -118.785512 6.882570 BFGS: 325 16:27:15 -118.989759 6.855171 BFGS: 326 16:27:15 -119.205561 6.819913 BFGS: 327 16:27:15 -119.432996 6.777572 BFGS: 328 16:27:15 -119.672270 6.730944 BFGS: 329 16:27:15 -119.922999 6.678222 BFGS: 330 16:27:15 -120.184933 6.622700 BFGS: 331 16:27:15 -120.457900 6.561844 BFGS: 332 16:27:15 -120.741833 6.500816 BFGS: 333 16:27:15 -121.036278 6.435722 BFGS: 334 16:27:15 -121.340689 6.370940 BFGS: 335 16:27:15 -121.654852 6.304871 BFGS: 336 16:27:15 -121.978242 6.239095 BFGS: 337 16:27:15 -122.310516 6.173598 BFGS: 338 16:27:15 -122.651176 6.109563 BFGS: 339 16:27:15 -122.999629 6.046425 BFGS: 340 16:27:16 -123.355894 5.986179 BFGS: 341 16:27:16 -123.719600 5.927639 BFGS: 342 16:27:16 -124.090332 5.871955 BFGS: 343 16:27:16 -124.467275 5.817871 BFGS: 344 16:27:16 -124.850197 5.767984 BFGS: 345 16:27:16 -125.239149 5.721126 BFGS: 346 16:27:16 -125.634457 5.676505 BFGS: 347 16:27:16 -126.034578 5.636726 BFGS: 348 16:27:16 -126.438518 5.594664 BFGS: 349 16:27:16 -126.844339 5.553032 BFGS: 350 16:27:16 -127.250557 5.508215 BFGS: 351 16:27:16 -127.654488 5.457777 BFGS: 352 16:27:16 -128.053271 5.401078 BFGS: 353 16:27:16 -128.443880 5.333827 BFGS: 354 16:27:16 -128.819799 5.250151 BFGS: 355 16:27:16 -129.176721 5.149814 BFGS: 356 16:27:16 -129.506090 5.025655 BFGS: 357 16:27:16 -129.797001 4.873420 BFGS: 358 16:27:16 -130.038800 4.694549 BFGS: 359 16:27:16 -130.221704 4.482685 BFGS: 360 16:27:16 -130.343139 4.243653 BFGS: 361 16:27:16 -130.421611 4.081871 BFGS: 362 16:27:16 -130.520661 3.935191 BFGS: 363 16:27:16 -130.624616 3.749833 BFGS: 364 16:27:16 -130.731388 3.554747 BFGS: 365 16:27:16 -130.834291 3.319802 BFGS: 366 16:27:16 -130.937015 3.080355 BFGS: 367 16:27:16 -131.035990 2.807035 BFGS: 368 16:27:16 -131.139431 2.527276 BFGS: 369 16:27:16 -131.246211 2.215262 BFGS: 370 16:27:16 -131.367525 1.881451 BFGS: 371 16:27:16 -131.506405 1.497096 BFGS: 372 16:27:16 -131.685368 1.031113 BFGS: 373 16:27:16 -131.932544 1.082401 BFGS: 374 16:27:16 -132.134326 1.168423 BFGS: 375 16:27:16 -132.315578 1.101383 BFGS: 376 16:27:16 -132.467149 0.921155 BFGS: 377 16:27:16 -132.594577 0.971985 BFGS: 378 16:27:16 -132.709629 0.981591 BFGS: 379 16:27:16 -132.813076 0.941486 BFGS: 380 16:27:16 -132.903592 0.859513 BFGS: 381 16:27:17 -132.979204 0.741333 BFGS: 382 16:27:17 -133.038238 0.579196 BFGS: 383 16:27:17 -133.077671 0.359905 BFGS: 384 16:27:17 -133.092202 0.265397 BFGS: 385 16:27:17 -133.097828 0.197634 BFGS: 386 16:27:17 -133.101983 0.141538 BFGS: 387 16:27:17 -133.103064 0.118130 BFGS: 388 16:27:17 -133.103722 0.088856 BFGS: 389 16:27:17 -133.103971 0.072134 BFGS: 390 16:27:17 -133.104091 0.047700 BFGS: 391 16:27:17 -133.104135 0.043115 BFGS: 392 16:27:17 -133.104153 0.040219 BFGS: 393 16:27:17 -133.104161 0.041876 BFGS: 394 16:27:17 -133.104165 0.044293 BFGS: 395 16:27:17 -133.104167 0.046239 BFGS: 396 16:27:17 -133.104168 0.048739 BFGS: 397 16:27:17 -133.104168 0.049103 BFGS: 398 16:27:17 -133.104168 0.051788 BFGS: 399 16:27:17 -133.104169 0.053433 BFGS: 400 16:27:17 -133.104172 0.057127 BFGS: 401 16:27:17 -133.104178 0.061817 BFGS: 402 16:27:17 -133.104195 0.069097 BFGS: 403 16:27:17 -133.104237 0.079378 BFGS: 404 16:27:17 -133.104345 0.094249 BFGS: 405 16:27:17 -133.104624 0.115656 BFGS: 406 16:27:17 -133.105375 0.148189 BFGS: 407 16:27:17 -133.107609 0.205219 BFGS: 408 16:27:17 -133.110345 0.246667 BFGS: 409 16:27:17 -133.113307 0.281823 BFGS: 410 16:27:17 -133.116148 0.327520 BFGS: 411 16:27:17 -133.118580 0.384762 BFGS: 412 16:27:17 -133.121062 0.471402 BFGS: 413 16:27:17 -133.123895 0.554513 BFGS: 414 16:27:17 -133.126624 0.637200 BFGS: 415 16:27:17 -133.129634 0.719761 BFGS: 416 16:27:17 -133.133182 0.801589 BFGS: 417 16:27:17 -133.137578 0.881881 BFGS: 418 16:27:17 -133.142174 0.970228 BFGS: 419 16:27:17 -133.148738 1.056096 BFGS: 420 16:27:17 -133.156472 1.136762 BFGS: 421 16:27:17 -133.167206 1.230331 BFGS: 422 16:27:17 -133.181912 1.295612 BFGS: 423 16:27:17 -133.203117 1.397393 BFGS: 424 16:27:17 -133.229917 1.383937 BFGS: 425 16:27:17 -133.252372 1.323297 BFGS: 426 16:27:17 -133.290079 1.370670 BFGS: 427 16:27:17 -133.351790 1.447850 BFGS: 428 16:27:17 -133.439829 1.512605 BFGS: 429 16:27:17 -133.553485 1.548098 BFGS: 430 16:27:17 -133.685830 1.550031 BFGS: 431 16:27:17 -133.814891 1.477098 BFGS: 432 16:27:17 -133.921746 1.376056 BFGS: 433 16:27:18 -133.991493 1.163641 BFGS: 434 16:27:18 -134.023883 0.957913 BFGS: 435 16:27:18 -134.032433 0.918892 BFGS: 436 16:27:18 -134.034664 1.025563 BFGS: 437 16:27:18 -134.035121 0.981244 BFGS: 438 16:27:18 -134.035360 0.983047 BFGS: 439 16:27:18 -134.035801 0.999720 BFGS: 440 16:27:18 -134.035997 1.005853 BFGS: 441 16:27:18 -134.036374 1.014948 BFGS: 442 16:27:18 -134.036808 1.018738 BFGS: 443 16:27:18 -134.037894 1.020032 BFGS: 444 16:27:18 -134.040214 1.014745 BFGS: 445 16:27:18 -134.045653 0.995349 BFGS: 446 16:27:18 -134.057609 0.950419 BFGS: 447 16:27:18 -134.078784 0.878203 BFGS: 448 16:27:18 -134.113639 0.764525 BFGS: 449 16:27:18 -134.160812 0.590685 BFGS: 450 16:27:18 -134.204642 0.453888 BFGS: 451 16:27:18 -134.246940 0.278473 BFGS: 452 16:27:18 -134.273293 0.155189 BFGS: 453 16:27:18 -134.282409 0.035118 BFGS: 454 16:27:18 -134.283067 0.012261 BFGS: 455 16:27:18 -134.283178 0.007655 BFGS: 456 16:27:18 -134.283193 0.001899 BFGS: 457 16:27:18 -134.283193 0.000458 BFGS: 458 16:27:18 -134.283194 0.000179 BFGS: 459 16:27:18 -134.283194 0.000068 BFGS: 460 16:27:18 -134.283194 0.000010 BFGS: 461 16:27:18 -134.283194 0.000001 BFGS: 462 16:27:18 -134.283194 0.000000 BFGS: 463 16:27:18 -134.283194 0.000000 BFGS: 464 16:27:18 -134.283194 0.000000 BFGS: 465 16:27:18 -134.283194 0.000000 Minimization converged after 465 steps. Maximum force component: 5.157644768130615e-09 eV/Angstrom Maximum stress component: 1.693262641719809e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[5.56923855e-01 2.50000000e-01 7.64134724e-01] [9.43076145e-01 7.50000000e-01 2.64134724e-01] [4.43076145e-01 7.50000000e-01 2.35865276e-01] [5.69238555e-02 2.50000000e-01 7.35865276e-01] [4.04682203e-01 2.50000000e-01 5.00000000e-01] [9.53177974e-02 7.50000000e-01 8.53317417e-13] [5.95317797e-01 7.50000000e-01 5.00000000e-01] [9.04682203e-01 2.50000000e-01 1.00000000e+00] [5.56923855e-01 2.50000000e-01 2.35865276e-01] [9.43076145e-01 7.50000000e-01 7.35865276e-01] [4.43076145e-01 7.50000000e-01 7.64134724e-01] [5.69238555e-02 2.50000000e-01 2.64134724e-01] [2.89290152e-01 2.50000000e-01 1.00000000e+00] [2.10709848e-01 7.50000000e-01 5.00000000e-01] [7.10709848e-01 7.50000000e-01 1.40447349e-11] [7.89290152e-01 2.50000000e-01 5.00000000e-01]] cellpar = Cell([[14.02771941876506, -8.130657321081844e-35, 0.0], [2.1711716844006688e-35, 4.413608082781836, 0.0], [0.0, 0.0, 6.090022496270041]]) forces = [[-5.15764477e-09 -3.48172287e-30 -1.99318790e-09] [ 5.15764477e-09 -2.98944119e-44 -1.99318790e-09] [ 5.15764477e-09 3.48172287e-30 1.99318790e-09] [-5.15764477e-09 6.96344573e-30 1.99318790e-09] [ 8.27096359e-10 -4.79396320e-45 1.06738423e-09] [-8.27096359e-10 -3.48172287e-30 1.06738423e-09] [-8.27096359e-10 4.79396320e-45 -1.06738423e-09] [ 8.27096359e-10 3.48172287e-30 -1.06738423e-09] [-1.24239087e-09 3.48172287e-30 -8.85273840e-11] [ 1.24239087e-09 -7.20106676e-45 -8.85273840e-11] [ 1.24239087e-09 -3.48172287e-30 8.85273840e-11] [-1.24239087e-09 7.20106676e-45 8.85273840e-11] [ 9.20762302e-10 -3.48172287e-30 1.28220231e-09] [-9.20762302e-10 1.04451686e-29 1.28220231e-09] [-9.20762302e-10 1.04451686e-29 -1.28220231e-09] [ 9.20762302e-10 -3.48172287e-30 -1.28220231e-09]] stress = [ 3.44627206e-11 -6.89588411e-11 -1.69326264e-10 0.00000000e+00 0.00000000e+00 -6.37073589e-33] energy per atom = -8.392699594638774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_3c_c, while relaxed is A3B_oC16_63_cg_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.