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 15:18:18 -55.308877 5.175987 BFGS: 1 15:18:18 -56.121081 5.192743 BFGS: 2 15:18:18 -56.931733 5.202585 BFGS: 3 15:18:18 -57.740736 5.205391 BFGS: 4 15:18:18 -58.544900 5.195300 BFGS: 5 15:18:18 -59.341812 5.173379 BFGS: 6 15:18:18 -60.129124 5.140413 BFGS: 7 15:18:18 -60.905009 5.094008 BFGS: 8 15:18:18 -61.669307 5.034441 BFGS: 9 15:18:18 -62.420049 4.988264 BFGS: 10 15:18:18 -63.157075 4.971545 BFGS: 11 15:18:18 -63.879898 4.972499 BFGS: 12 15:18:18 -64.589074 4.968205 BFGS: 13 15:18:18 -65.285452 4.962224 BFGS: 14 15:18:18 -65.970123 4.947565 BFGS: 15 15:18:18 -66.643970 4.927917 BFGS: 16 15:18:18 -67.307985 4.900578 BFGS: 17 15:18:18 -67.963151 4.869836 BFGS: 18 15:18:18 -68.610827 4.830561 BFGS: 19 15:18:18 -69.252018 4.786138 BFGS: 20 15:18:18 -69.886703 4.733933 BFGS: 21 15:18:18 -70.512468 4.673941 BFGS: 22 15:18:18 -71.130715 4.606748 BFGS: 23 15:18:18 -71.742656 4.533099 BFGS: 24 15:18:18 -72.349359 4.455343 BFGS: 25 15:18:18 -72.951921 4.368452 BFGS: 26 15:18:18 -73.551095 4.512431 BFGS: 27 15:18:18 -74.147544 4.750840 BFGS: 28 15:18:19 -74.742059 4.979186 BFGS: 29 15:18:19 -75.335169 5.196740 BFGS: 30 15:18:19 -75.927229 5.401287 BFGS: 31 15:18:19 -76.518882 5.592753 BFGS: 32 15:18:19 -77.109031 5.769253 BFGS: 33 15:18:19 -77.698758 5.927952 BFGS: 34 15:18:19 -78.288748 6.069664 BFGS: 35 15:18:19 -78.878716 6.189430 BFGS: 36 15:18:19 -79.468379 6.285129 BFGS: 37 15:18:19 -80.055932 6.354771 BFGS: 38 15:18:19 -80.636889 6.395394 BFGS: 39 15:18:19 -81.210584 6.405360 BFGS: 40 15:18:19 -81.775877 6.380782 BFGS: 41 15:18:19 -82.331873 6.317389 BFGS: 42 15:18:19 -82.876611 6.211150 BFGS: 43 15:18:19 -83.409026 6.058582 BFGS: 44 15:18:19 -83.926831 5.850421 BFGS: 45 15:18:19 -84.427601 5.577189 BFGS: 46 15:18:19 -84.907861 5.224580 BFGS: 47 15:18:19 -85.366255 4.767943 BFGS: 48 15:18:19 -85.800118 4.171751 BFGS: 49 15:18:19 -86.193594 3.432065 BFGS: 50 15:18:19 -86.597417 3.253742 BFGS: 51 15:18:19 -87.116204 3.130647 BFGS: 52 15:18:20 -87.562863 2.562458 BFGS: 53 15:18:20 -87.917809 1.858179 BFGS: 54 15:18:20 -88.202538 1.104482 BFGS: 55 15:18:20 -88.420164 0.811091 BFGS: 56 15:18:20 -88.576354 0.690775 BFGS: 57 15:18:20 -88.686677 1.181707 BFGS: 58 15:18:20 -88.777562 1.763498 BFGS: 59 15:18:20 -88.888914 2.209112 BFGS: 60 15:18:20 -89.020282 2.572283 BFGS: 61 15:18:20 -89.165894 2.895810 BFGS: 62 15:18:20 -89.319242 3.201395 BFGS: 63 15:18:20 -89.468896 3.500428 BFGS: 64 15:18:20 -89.611075 3.794164 BFGS: 65 15:18:20 -89.743526 4.073558 BFGS: 66 15:18:20 -89.867304 4.328503 BFGS: 67 15:18:20 -89.986655 4.552659 BFGS: 68 15:18:20 -90.107266 4.737454 BFGS: 69 15:18:20 -90.232604 4.867508 BFGS: 70 15:18:20 -90.368490 4.928120 BFGS: 71 15:18:20 -90.519801 4.903819 BFGS: 72 15:18:20 -90.673250 4.784559 BFGS: 73 15:18:20 -90.830892 4.577454 BFGS: 74 15:18:20 -90.996122 4.294554 BFGS: 75 15:18:20 -91.170206 3.946941 BFGS: 76 15:18:20 -91.351437 3.545520 BFGS: 77 15:18:20 -91.534735 3.099614 BFGS: 78 15:18:20 -91.712865 2.612611 BFGS: 79 15:18:20 -91.879069 2.090440 BFGS: 80 15:18:20 -92.029223 1.537393 BFGS: 81 15:18:20 -92.163804 1.270412 BFGS: 82 15:18:20 -92.291805 1.243422 BFGS: 83 15:18:20 -92.433162 1.260798 BFGS: 84 15:18:20 -92.600815 1.864104 BFGS: 85 15:18:20 -92.774839 2.273833 BFGS: 86 15:18:20 -92.972811 2.406114 BFGS: 87 15:18:20 -93.176895 2.172677 BFGS: 88 15:18:20 -93.342543 1.809975 BFGS: 89 15:18:20 -93.491346 1.457073 BFGS: 90 15:18:20 -93.622894 1.252438 BFGS: 91 15:18:20 -93.734329 1.075955 BFGS: 92 15:18:20 -93.822093 0.852282 BFGS: 93 15:18:20 -93.885118 0.577972 BFGS: 94 15:18:20 -93.926424 0.453912 BFGS: 95 15:18:20 -93.953571 0.441782 BFGS: 96 15:18:20 -93.975970 0.328183 BFGS: 97 15:18:20 -93.997119 0.525031 BFGS: 98 15:18:20 -94.011503 0.582985 BFGS: 99 15:18:20 -94.032536 0.579137 BFGS: 100 15:18:20 -94.063812 0.567262 BFGS: 101 15:18:20 -94.099402 0.623992 BFGS: 102 15:18:20 -94.135443 0.728643 BFGS: 103 15:18:20 -94.173300 0.866374 BFGS: 104 15:18:20 -94.213347 1.029952 BFGS: 105 15:18:20 -94.255509 1.199575 BFGS: 106 15:18:20 -94.299495 1.374906 BFGS: 107 15:18:20 -94.344632 1.555650 BFGS: 108 15:18:20 -94.390715 1.727496 BFGS: 109 15:18:21 -94.436389 1.899140 BFGS: 110 15:18:21 -94.489192 2.136500 BFGS: 111 15:18:21 -94.534715 2.309289 BFGS: 112 15:18:21 -94.580722 2.502842 BFGS: 113 15:18:21 -94.624211 2.678167 BFGS: 114 15:18:21 -94.666124 2.848518 BFGS: 115 15:18:21 -94.705856 3.006110 BFGS: 116 15:18:21 -94.745147 3.157939 BFGS: 117 15:18:21 -94.783679 3.295548 BFGS: 118 15:18:21 -94.822350 3.423687 BFGS: 119 15:18:21 -94.861981 3.537823 BFGS: 120 15:18:21 -94.903194 3.639553 BFGS: 121 15:18:21 -94.946840 3.729528 BFGS: 122 15:18:21 -94.993141 3.808577 BFGS: 123 15:18:21 -95.042277 3.874435 BFGS: 124 15:18:21 -95.094130 3.928957 BFGS: 125 15:18:21 -95.148448 3.975255 BFGS: 126 15:18:21 -95.204774 4.010609 BFGS: 127 15:18:21 -95.262411 4.040864 BFGS: 128 15:18:21 -95.320600 4.064893 BFGS: 129 15:18:21 -95.379567 4.094549 BFGS: 130 15:18:21 -95.438097 4.111222 BFGS: 131 15:18:21 -95.497184 4.125835 BFGS: 132 15:18:21 -95.556212 4.136203 BFGS: 133 15:18:21 -95.616470 4.144161 BFGS: 134 15:18:21 -95.677471 4.143833 BFGS: 135 15:18:21 -95.741217 4.136856 BFGS: 136 15:18:21 -95.808487 4.116931 BFGS: 137 15:18:21 -95.881409 4.091034 BFGS: 138 15:18:21 -95.963601 4.046387 BFGS: 139 15:18:21 -96.060014 3.983598 BFGS: 140 15:18:21 -96.176891 3.894879 BFGS: 141 15:18:21 -96.324006 3.773621 BFGS: 142 15:18:21 -96.506318 3.625059 BFGS: 143 15:18:21 -96.732158 3.438135 BFGS: 144 15:18:21 -97.015085 3.216692 BFGS: 145 15:18:21 -97.361262 3.134950 BFGS: 146 15:18:21 -97.779038 3.343845 BFGS: 147 15:18:21 -98.265506 3.643433 BFGS: 148 15:18:21 -98.796552 3.933809 BFGS: 149 15:18:21 -99.314108 4.189251 BFGS: 150 15:18:21 -99.823451 4.408120 BFGS: 151 15:18:21 -100.308523 4.612756 BFGS: 152 15:18:21 -100.788907 4.792031 BFGS: 153 15:18:21 -101.237015 4.943671 BFGS: 154 15:18:21 -101.682185 5.077535 BFGS: 155 15:18:21 -102.092189 5.188113 BFGS: 156 15:18:21 -102.512626 5.274147 BFGS: 157 15:18:21 -102.869765 5.338535 BFGS: 158 15:18:21 -103.241737 5.368696 BFGS: 159 15:18:21 -103.540277 5.384111 BFGS: 160 15:18:21 -103.842844 5.446293 BFGS: 161 15:18:21 -104.108867 5.646608 BFGS: 162 15:18:21 -104.360374 5.850884 BFGS: 163 15:18:21 -104.611827 5.911553 BFGS: 164 15:18:21 -104.820628 6.114167 BFGS: 165 15:18:21 -105.064922 5.996387 BFGS: 166 15:18:21 -105.259182 6.083387 BFGS: 167 15:18:21 -105.470902 5.983978 BFGS: 168 15:18:21 -105.667304 5.909312 BFGS: 169 15:18:21 -105.868690 5.738105 BFGS: 170 15:18:21 -106.064343 5.546201 BFGS: 171 15:18:21 -106.265213 5.273554 BFGS: 172 15:18:21 -106.461212 4.987462 BFGS: 173 15:18:21 -106.667031 4.601133 BFGS: 174 15:18:21 -106.870719 4.209198 BFGS: 175 15:18:21 -107.095915 3.668922 BFGS: 176 15:18:21 -107.323055 3.136402 BFGS: 177 15:18:21 -107.511499 2.612309 BFGS: 178 15:18:21 -107.693218 2.431443 BFGS: 179 15:18:21 -107.867341 2.592751 BFGS: 180 15:18:21 -108.050017 2.713352 BFGS: 181 15:18:21 -108.235348 2.824083 BFGS: 182 15:18:21 -108.433222 2.907182 BFGS: 183 15:18:21 -108.639165 2.983938 BFGS: 184 15:18:21 -108.857277 3.040442 BFGS: 185 15:18:22 -109.084082 3.089452 BFGS: 186 15:18:22 -109.323324 3.120498 BFGS: 187 15:18:22 -109.571612 3.138430 BFGS: 188 15:18:22 -109.832200 3.140866 BFGS: 189 15:18:22 -110.101602 3.128454 BFGS: 190 15:18:22 -110.366941 3.098376 BFGS: 191 15:18:22 -110.613005 3.060262 BFGS: 192 15:18:22 -110.850696 3.006266 BFGS: 193 15:18:22 -111.071637 2.945995 BFGS: 194 15:18:22 -111.289024 2.871833 BFGS: 195 15:18:22 -111.488369 2.792348 BFGS: 196 15:18:22 -111.687463 2.706023 BFGS: 197 15:18:22 -111.868298 2.609614 BFGS: 198 15:18:22 -112.049118 2.501442 BFGS: 199 15:18:22 -112.215274 2.390459 BFGS: 200 15:18:22 -112.377691 2.267718 BFGS: 201 15:18:22 -112.528268 2.141544 BFGS: 202 15:18:22 -112.672954 2.006726 BFGS: 203 15:18:22 -112.807714 1.873347 BFGS: 204 15:18:22 -112.934662 1.724713 BFGS: 205 15:18:22 -113.053004 1.570380 BFGS: 206 15:18:22 -113.163985 1.407658 BFGS: 207 15:18:22 -113.265828 1.238429 BFGS: 208 15:18:22 -113.359260 1.060956 BFGS: 209 15:18:22 -113.443059 0.874759 BFGS: 210 15:18:22 -113.518392 0.683891 BFGS: 211 15:18:22 -113.583183 0.483129 BFGS: 212 15:18:22 -113.639029 0.517664 BFGS: 213 15:18:22 -113.684709 0.610056 BFGS: 214 15:18:22 -113.723377 0.615131 BFGS: 215 15:18:22 -113.756269 0.714603 BFGS: 216 15:18:22 -113.793552 0.893459 BFGS: 217 15:18:22 -113.842665 1.020512 BFGS: 218 15:18:22 -113.899094 1.036361 BFGS: 219 15:18:22 -113.948433 0.970161 BFGS: 220 15:18:22 -113.988742 0.850250 BFGS: 221 15:18:22 -114.019090 0.726410 BFGS: 222 15:18:22 -114.045906 0.639160 BFGS: 223 15:18:22 -114.072282 0.572504 BFGS: 224 15:18:22 -114.099947 0.538093 BFGS: 225 15:18:22 -114.129860 0.674608 BFGS: 226 15:18:22 -114.163131 0.822144 BFGS: 227 15:18:22 -114.198882 0.980786 BFGS: 228 15:18:22 -114.237652 1.134058 BFGS: 229 15:18:22 -114.275870 1.276303 BFGS: 230 15:18:22 -114.312813 1.392545 BFGS: 231 15:18:22 -114.348897 1.494035 BFGS: 232 15:18:22 -114.384329 1.576703 BFGS: 233 15:18:22 -114.419532 1.646325 BFGS: 234 15:18:22 -114.454665 1.698864 BFGS: 235 15:18:22 -114.490153 1.742245 BFGS: 236 15:18:22 -114.525996 1.767684 BFGS: 237 15:18:22 -114.562847 1.789544 BFGS: 238 15:18:22 -114.599862 1.792302 BFGS: 239 15:18:22 -114.637319 1.788083 BFGS: 240 15:18:22 -114.675775 1.778746 BFGS: 241 15:18:22 -114.715002 1.760445 BFGS: 242 15:18:22 -114.755358 1.733260 BFGS: 243 15:18:22 -114.796723 1.693610 BFGS: 244 15:18:22 -114.839228 1.658765 BFGS: 245 15:18:22 -114.881664 1.587619 BFGS: 246 15:18:22 -114.925981 1.579114 BFGS: 247 15:18:22 -114.968675 1.474573 BFGS: 248 15:18:22 -115.012866 1.434740 BFGS: 249 15:18:22 -115.057258 1.354460 BFGS: 250 15:18:22 -115.101545 1.288560 BFGS: 251 15:18:22 -115.145385 1.207402 BFGS: 252 15:18:22 -115.188777 1.129583 BFGS: 253 15:18:22 -115.231036 1.047175 BFGS: 254 15:18:22 -115.271544 0.965679 BFGS: 255 15:18:22 -115.309206 0.913463 BFGS: 256 15:18:22 -115.343809 0.886036 BFGS: 257 15:18:22 -115.375502 0.859169 BFGS: 258 15:18:22 -115.402945 0.841925 BFGS: 259 15:18:22 -115.427467 0.821662 BFGS: 260 15:18:22 -115.449226 0.905633 BFGS: 261 15:18:22 -115.468744 1.002495 BFGS: 262 15:18:22 -115.486587 1.104555 BFGS: 263 15:18:22 -115.503447 1.202653 BFGS: 264 15:18:23 -115.519532 1.308009 BFGS: 265 15:18:23 -115.535222 1.409783 BFGS: 266 15:18:23 -115.550847 1.515711 BFGS: 267 15:18:23 -115.566495 1.619708 BFGS: 268 15:18:23 -115.582217 1.727148 BFGS: 269 15:18:23 -115.598082 1.834171 BFGS: 270 15:18:23 -115.614246 1.942943 BFGS: 271 15:18:23 -115.630800 2.050947 BFGS: 272 15:18:23 -115.647330 2.163533 BFGS: 273 15:18:23 -115.664370 2.275195 BFGS: 274 15:18:23 -115.681884 2.388539 BFGS: 275 15:18:23 -115.699788 2.503327 BFGS: 276 15:18:23 -115.718076 2.618636 BFGS: 277 15:18:23 -115.737151 2.735174 BFGS: 278 15:18:23 -115.756362 2.852486 BFGS: 279 15:18:23 -115.776607 2.972214 BFGS: 280 15:18:23 -115.796995 3.090184 BFGS: 281 15:18:23 -115.818690 3.212083 BFGS: 282 15:18:23 -115.840687 3.330441 BFGS: 283 15:18:23 -115.863963 3.451884 BFGS: 284 15:18:23 -115.887909 3.572260 BFGS: 285 15:18:23 -115.913249 3.692753 BFGS: 286 15:18:23 -115.940135 3.813585 BFGS: 287 15:18:23 -115.967086 3.936610 BFGS: 288 15:18:23 -115.995832 4.057380 BFGS: 289 15:18:23 -116.025180 4.177481 BFGS: 290 15:18:23 -116.056374 4.299067 BFGS: 291 15:18:23 -116.088715 4.416503 BFGS: 292 15:18:23 -116.122674 4.537153 BFGS: 293 15:18:23 -116.158608 4.649517 BFGS: 294 15:18:23 -116.194947 4.774278 BFGS: 295 15:18:23 -116.234059 4.887074 BFGS: 296 15:18:23 -116.274447 5.003361 BFGS: 297 15:18:23 -116.317394 5.118179 BFGS: 298 15:18:23 -116.361542 5.229064 BFGS: 299 15:18:23 -116.408626 5.344863 BFGS: 300 15:18:23 -116.456596 5.450440 BFGS: 301 15:18:23 -116.507452 5.564499 BFGS: 302 15:18:23 -116.559951 5.668246 BFGS: 303 15:18:23 -116.614995 5.778024 BFGS: 304 15:18:23 -116.672193 5.879929 BFGS: 305 15:18:23 -116.732116 5.984143 BFGS: 306 15:18:23 -116.794081 6.085051 BFGS: 307 15:18:23 -116.858950 6.184367 BFGS: 308 15:18:23 -116.925992 6.281717 BFGS: 309 15:18:23 -116.995742 6.378200 BFGS: 310 15:18:23 -117.067782 6.471750 BFGS: 311 15:18:23 -117.142238 6.565528 BFGS: 312 15:18:23 -117.218662 6.656961 BFGS: 313 15:18:23 -117.301796 6.743381 BFGS: 314 15:18:23 -117.388209 6.818615 BFGS: 315 15:18:23 -117.472076 6.890661 BFGS: 316 15:18:23 -117.579923 6.968693 BFGS: 317 15:18:23 -117.694450 6.986694 BFGS: 318 15:18:23 -117.794692 6.875540 BFGS: 319 15:18:23 -117.933750 6.907072 BFGS: 320 15:18:23 -118.080580 6.940202 BFGS: 321 15:18:23 -118.238766 6.948391 BFGS: 322 15:18:23 -118.407648 6.954403 BFGS: 323 15:18:23 -118.587999 6.943955 BFGS: 324 15:18:23 -118.779617 6.925591 BFGS: 325 15:18:23 -118.982494 6.898914 BFGS: 326 15:18:23 -119.196886 6.863775 BFGS: 327 15:18:23 -119.423055 6.822000 BFGS: 328 15:18:23 -119.660841 6.774992 BFGS: 329 15:18:23 -119.910136 6.722778 BFGS: 330 15:18:23 -120.170608 6.667430 BFGS: 331 15:18:23 -120.442131 6.606792 BFGS: 332 15:18:23 -120.724634 6.545952 BFGS: 333 15:18:23 -121.017674 6.481103 BFGS: 334 15:18:23 -121.320669 6.416524 BFGS: 335 15:18:24 -121.633427 6.350638 BFGS: 336 15:18:24 -121.955317 6.285032 BFGS: 337 15:18:24 -122.286201 6.219993 BFGS: 338 15:18:24 -122.625515 6.155845 BFGS: 339 15:18:24 -122.972561 6.093099 BFGS: 340 15:18:24 -123.327422 6.032911 BFGS: 341 15:18:24 -123.689698 5.974734 BFGS: 342 15:18:24 -124.058511 5.918111 BFGS: 343 15:18:24 -124.434456 5.865955 BFGS: 344 15:18:24 -124.815967 5.815713 BFGS: 345 15:18:24 -125.203536 5.769415 BFGS: 346 15:18:24 -125.597419 5.725195 BFGS: 347 15:18:24 -125.996119 5.685962 BFGS: 348 15:18:24 -126.398691 5.644557 BFGS: 349 15:18:24 -126.803058 5.603530 BFGS: 350 15:18:24 -127.207835 5.559520 BFGS: 351 15:18:24 -127.610412 5.509988 BFGS: 352 15:18:24 -128.007990 5.454399 BFGS: 353 15:18:24 -128.397692 5.388426 BFGS: 354 15:18:24 -128.773150 5.306460 BFGS: 355 15:18:24 -129.130209 5.207508 BFGS: 356 15:18:24 -129.460204 5.085556 BFGS: 357 15:18:24 -129.753091 4.936125 BFGS: 358 15:18:24 -129.997778 4.757127 BFGS: 359 15:18:24 -130.184120 4.546342 BFGS: 360 15:18:24 -130.308641 4.299659 BFGS: 361 15:18:24 -130.388241 4.127677 BFGS: 362 15:18:24 -130.488795 3.959494 BFGS: 363 15:18:24 -130.595078 3.765074 BFGS: 364 15:18:24 -130.703295 3.555229 BFGS: 365 15:18:24 -130.807981 3.314995 BFGS: 366 15:18:24 -130.911069 3.065834 BFGS: 367 15:18:24 -131.010961 2.789345 BFGS: 368 15:18:24 -131.114637 2.504497 BFGS: 369 15:18:24 -131.222594 2.190377 BFGS: 370 15:18:24 -131.345432 1.855398 BFGS: 371 15:18:24 -131.487055 1.470390 BFGS: 372 15:18:24 -131.670495 1.008995 BFGS: 373 15:18:24 -131.921928 1.144720 BFGS: 374 15:18:24 -132.121877 1.205172 BFGS: 375 15:18:24 -132.305719 1.123204 BFGS: 376 15:18:24 -132.463336 0.925866 BFGS: 377 15:18:24 -132.594909 1.009271 BFGS: 378 15:18:24 -132.712566 1.014750 BFGS: 379 15:18:24 -132.817227 0.966646 BFGS: 380 15:18:24 -132.907618 0.875262 BFGS: 381 15:18:24 -132.982109 0.746347 BFGS: 382 15:18:24 -133.039408 0.572300 BFGS: 383 15:18:24 -133.077095 0.339296 BFGS: 384 15:18:24 -133.090754 0.281611 BFGS: 385 15:18:24 -133.097563 0.222229 BFGS: 386 15:18:24 -133.101934 0.154456 BFGS: 387 15:18:24 -133.103341 0.124039 BFGS: 388 15:18:24 -133.104086 0.089716 BFGS: 389 15:18:24 -133.104385 0.074505 BFGS: 390 15:18:24 -133.104519 0.048346 BFGS: 391 15:18:24 -133.104567 0.043294 BFGS: 392 15:18:24 -133.104585 0.041597 BFGS: 393 15:18:24 -133.104594 0.042996 BFGS: 394 15:18:24 -133.104598 0.045543 BFGS: 395 15:18:24 -133.104600 0.047383 BFGS: 396 15:18:24 -133.104601 0.050344 BFGS: 397 15:18:24 -133.104601 0.050869 BFGS: 398 15:18:24 -133.104603 0.054158 BFGS: 399 15:18:24 -133.104605 0.056960 BFGS: 400 15:18:24 -133.104613 0.061611 BFGS: 401 15:18:24 -133.104631 0.067270 BFGS: 402 15:18:25 -133.104677 0.074772 BFGS: 403 15:18:25 -133.104791 0.084031 BFGS: 404 15:18:25 -133.105088 0.095520 BFGS: 405 15:18:25 -133.105881 0.110214 BFGS: 406 15:18:25 -133.108218 0.158540 BFGS: 407 15:18:25 -133.110993 0.221869 BFGS: 408 15:18:25 -133.114024 0.293372 BFGS: 409 15:18:25 -133.117148 0.370667 BFGS: 410 15:18:25 -133.120257 0.454199 BFGS: 411 15:18:25 -133.123306 0.544617 BFGS: 412 15:18:25 -133.126213 0.642056 BFGS: 413 15:18:25 -133.129075 0.746232 BFGS: 414 15:18:25 -133.131695 0.856275 BFGS: 415 15:18:25 -133.134395 0.969624 BFGS: 416 15:18:25 -133.137167 1.088428 BFGS: 417 15:18:25 -133.140652 1.204819 BFGS: 418 15:18:25 -133.145255 1.319277 BFGS: 419 15:18:25 -133.151139 1.429973 BFGS: 420 15:18:25 -133.158909 1.533618 BFGS: 421 15:18:25 -133.168469 1.631977 BFGS: 422 15:18:25 -133.180102 1.725618 BFGS: 423 15:18:25 -133.193118 1.820829 BFGS: 424 15:18:25 -133.208703 1.907888 BFGS: 425 15:18:25 -133.226641 1.989499 BFGS: 426 15:18:25 -133.247113 2.064477 BFGS: 427 15:18:25 -133.270321 2.131152 BFGS: 428 15:18:25 -133.296236 2.191981 BFGS: 429 15:18:25 -133.325570 2.241714 BFGS: 430 15:18:25 -133.357559 2.286203 BFGS: 431 15:18:25 -133.393392 2.316309 BFGS: 432 15:18:25 -133.433461 2.328797 BFGS: 433 15:18:25 -133.477788 2.321903 BFGS: 434 15:18:25 -133.526574 2.288929 BFGS: 435 15:18:25 -133.580564 2.221328 BFGS: 436 15:18:25 -133.639276 2.121703 BFGS: 437 15:18:25 -133.704505 1.968970 BFGS: 438 15:18:25 -133.771095 1.810351 BFGS: 439 15:18:25 -133.847916 1.849898 BFGS: 440 15:18:25 -133.912882 1.793044 BFGS: 441 15:18:25 -134.015074 1.728555 BFGS: 442 15:18:25 -134.054160 1.529718 BFGS: 443 15:18:25 -134.118243 1.162175 BFGS: 444 15:18:25 -134.152475 0.609665 BFGS: 445 15:18:25 -134.175927 0.428356 BFGS: 446 15:18:25 -134.212454 0.415887 BFGS: 447 15:18:25 -134.237426 0.373034 BFGS: 448 15:18:25 -134.258867 0.314245 BFGS: 449 15:18:25 -134.274886 0.252896 BFGS: 450 15:18:25 -134.282578 0.099478 BFGS: 451 15:18:25 -134.283072 0.034010 BFGS: 452 15:18:25 -134.283181 0.003914 BFGS: 453 15:18:25 -134.283188 0.003244 BFGS: 454 15:18:25 -134.283192 0.001552 BFGS: 455 15:18:25 -134.283193 0.000536 BFGS: 456 15:18:25 -134.283194 0.000177 BFGS: 457 15:18:25 -134.283194 0.000044 BFGS: 458 15:18:25 -134.283194 0.000014 BFGS: 459 15:18:25 -134.283194 0.000002 BFGS: 460 15:18:25 -134.283194 0.000001 BFGS: 461 15:18:25 -134.283194 0.000000 BFGS: 462 15:18:25 -134.283194 0.000000 BFGS: 463 15:18:25 -134.283194 0.000000 BFGS: 464 15:18:25 -134.283194 0.000000 Minimization converged after 464 steps. Maximum force component: 5.584639772151193e-09 eV/Angstrom Maximum stress component: 9.237487708527259e-11 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 1.00000000e+00] [5.95317797e-01 7.50000000e-01 5.00000000e-01] [9.04682203e-01 2.50000000e-01 2.36359936e-11] [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 3.53050922e-14] [2.10709848e-01 7.50000000e-01 5.00000000e-01] [7.10709848e-01 7.50000000e-01 1.00000000e+00] [7.89290152e-01 2.50000000e-01 5.00000000e-01]] cellpar = Cell([[14.02771941803955, 6.850658663367484e-35, 0.0], [6.501618589308099e-36, 4.413608082783137, 0.0], [0.0, 0.0, 6.090022496641189]]) forces = [[ 2.23830964e-09 1.09311392e-44 1.69384804e-09] [-2.23830964e-09 -1.39268915e-29 1.69384804e-09] [-2.23830964e-09 -1.09311392e-44 -1.69384804e-09] [ 2.23830964e-09 -1.39268915e-29 -1.69384804e-09] [-1.38454287e-09 -3.48172287e-30 5.58463977e-09] [ 1.38454287e-09 6.76163410e-45 5.58463977e-09] [ 1.38454287e-09 3.48172287e-30 -5.58463977e-09] [-1.38454287e-09 -6.76163410e-45 -5.58463977e-09] [ 2.92014525e-09 -6.96344573e-30 4.57684895e-10] [-2.92014525e-09 -6.96344573e-30 4.57684895e-10] [-2.92014525e-09 6.96344573e-30 -4.57684895e-10] [ 2.92014525e-09 6.96344573e-30 -4.57684895e-10] [ 2.69526062e-10 1.31627316e-45 -1.45592114e-09] [-2.69526062e-10 -1.04451686e-29 -1.45592114e-09] [-2.69526062e-10 -6.96344573e-30 1.45592114e-09] [ 2.69526062e-10 3.48172287e-30 1.45592114e-09]] stress = [-8.93222584e-11 -9.23748771e-11 -2.01142943e-11 0.00000000e+00 0.00000000e+00 1.18108404e-46] energy per atom = -8.392699594638763 =============================================== 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.