element(s): ['F', 'I'] AFLOW prototype label: A7B_oC32_41_a3b_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.117', '1.0183503', '0.7047384', '0.70502634', '0.0018732689', '0.91842676', '0.090485193', '0.24200469', '0.88554142', '0.65986473', '0.41050665', '0.83757218', '0.38090861', '0.50178885'] Parameter values for parameter set 1: ['9.6689', '0.81608042', '0.70404079', '0.23339007', '0.51145521', '0.65172109', '0.63898117', '0.44648991', '0.61695349', '0.99828218', '0.23739759', '0.095570975', '0.20345725', '0.47970986'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.70502634] [0.91842676 0.59048519 0.74200469] [0.88554142 0.15986473 0.91050665] [0.83757218 0.88090861 0.00178885] [0. 0. 0.00187327]] spacegroup = 41 cell = [[9.117, 0, 0], [0, 9.2843, 0], [0, 0, 6.4251]] ========================================= Step Time Energy fmax BFGS: 0 13:01:16 525.141911 45.089311 BFGS: 1 13:01:16 468.899705 40.171157 BFGS: 2 13:01:17 416.799102 35.707538 BFGS: 3 13:01:17 375.618466 32.094450 BFGS: 4 13:01:17 345.141826 29.376798 BFGS: 5 13:01:18 321.302702 27.225414 BFGS: 6 13:01:18 301.985543 25.470480 BFGS: 7 13:01:18 285.814648 23.996029 BFGS: 8 13:01:19 271.915924 22.728000 BFGS: 9 13:01:19 259.716004 21.619107 BFGS: 10 13:01:19 248.817215 20.632795 BFGS: 11 13:01:19 238.940499 19.745468 BFGS: 12 13:01:20 229.857372 18.934376 BFGS: 13 13:01:20 221.392539 18.183435 BFGS: 14 13:01:20 213.485510 17.484619 BFGS: 15 13:01:21 206.042337 16.908151 BFGS: 16 13:01:21 198.986942 16.451783 BFGS: 17 13:01:21 192.254070 16.025125 BFGS: 18 13:01:21 185.795799 15.632348 BFGS: 19 13:01:21 179.588550 15.259267 BFGS: 20 13:01:22 173.609115 14.904734 BFGS: 21 13:01:22 167.835265 14.562396 BFGS: 22 13:01:22 162.268666 14.228031 BFGS: 23 13:01:23 156.907661 13.901154 BFGS: 24 13:01:23 151.750017 13.576391 BFGS: 25 13:01:23 146.790772 13.254947 BFGS: 26 13:01:23 142.028286 12.927472 BFGS: 27 13:01:24 137.464243 12.605992 BFGS: 28 13:01:24 133.093929 12.282712 BFGS: 29 13:01:24 128.913849 11.961977 BFGS: 30 13:01:24 124.918370 11.644371 BFGS: 31 13:01:24 121.101895 11.331016 BFGS: 32 13:01:25 117.455459 11.023368 BFGS: 33 13:01:25 113.974473 10.878399 BFGS: 34 13:01:25 110.651177 10.737138 BFGS: 35 13:01:25 107.477445 10.600196 BFGS: 36 13:01:26 104.446169 10.462365 BFGS: 37 13:01:26 101.549349 10.326903 BFGS: 38 13:01:26 98.780707 10.193475 BFGS: 39 13:01:26 96.132314 10.064490 BFGS: 40 13:01:27 93.598373 9.936373 BFGS: 41 13:01:27 91.173228 9.813417 BFGS: 42 13:01:27 88.851004 9.691231 BFGS: 43 13:01:27 86.626867 9.572175 BFGS: 44 13:01:28 84.495489 9.456258 BFGS: 45 13:01:28 82.451718 9.343448 BFGS: 46 13:01:28 80.490617 9.240733 BFGS: 47 13:01:28 78.608444 9.138384 BFGS: 48 13:01:29 76.800111 9.033821 BFGS: 49 13:01:29 75.061632 8.931907 BFGS: 50 13:01:29 73.388746 8.832726 BFGS: 51 13:01:29 71.778264 8.736120 BFGS: 52 13:01:30 70.226744 8.641972 BFGS: 53 13:01:30 68.730936 8.550123 BFGS: 54 13:01:30 67.287558 8.458508 BFGS: 55 13:01:30 65.892344 8.370710 BFGS: 56 13:01:31 64.544157 8.284990 BFGS: 57 13:01:31 63.240246 8.201290 BFGS: 58 13:01:31 61.977772 8.119143 BFGS: 59 13:01:31 60.755190 8.038638 BFGS: 60 13:01:31 59.570334 7.959707 BFGS: 61 13:01:31 58.421176 7.882270 BFGS: 62 13:01:31 57.305814 7.806259 BFGS: 63 13:01:31 56.222386 7.732905 BFGS: 64 13:01:32 55.169399 7.659500 BFGS: 65 13:01:32 54.145165 7.587744 BFGS: 66 13:01:32 53.148271 7.517729 BFGS: 67 13:01:32 52.177467 7.447496 BFGS: 68 13:01:32 51.231191 7.378546 BFGS: 69 13:01:32 50.308272 7.312414 BFGS: 70 13:01:32 49.407678 7.246892 BFGS: 71 13:01:33 48.528460 7.180727 BFGS: 72 13:01:33 47.669376 7.115493 BFGS: 73 13:01:33 46.829280 7.051204 BFGS: 74 13:01:33 46.007065 6.987690 BFGS: 75 13:01:34 45.202433 6.925004 BFGS: 76 13:01:34 44.414609 6.863127 BFGS: 77 13:01:34 43.642865 6.802037 BFGS: 78 13:01:34 42.886518 6.741712 BFGS: 79 13:01:34 42.144924 6.682119 BFGS: 80 13:01:35 41.417348 6.625204 BFGS: 81 13:01:35 40.703346 6.566937 BFGS: 82 13:01:35 40.002189 6.512282 BFGS: 83 13:01:35 39.313447 6.455205 BFGS: 84 13:01:35 38.636847 6.398702 BFGS: 85 13:01:36 37.971797 6.343120 BFGS: 86 13:01:36 37.317656 6.287915 BFGS: 87 13:01:36 36.674373 6.233366 BFGS: 88 13:01:36 36.041565 6.179452 BFGS: 89 13:01:36 35.418696 6.129483 BFGS: 90 13:01:37 34.805289 6.076178 BFGS: 91 13:01:37 34.201251 6.025797 BFGS: 92 13:01:37 33.606536 5.973824 BFGS: 93 13:01:37 33.020669 5.922463 BFGS: 94 13:01:38 32.443372 5.871688 BFGS: 95 13:01:38 31.874380 5.821479 BFGS: 96 13:01:38 31.313436 5.771820 BFGS: 97 13:01:38 30.760299 5.722695 BFGS: 98 13:01:38 30.214735 5.674091 BFGS: 99 13:01:38 29.676522 5.625994 BFGS: 100 13:01:38 29.145446 5.578391 BFGS: 101 13:01:39 28.621302 5.531271 BFGS: 102 13:01:39 28.103894 5.484622 BFGS: 103 13:01:39 27.593032 5.438433 BFGS: 104 13:01:39 27.088518 5.392694 BFGS: 105 13:01:40 26.589846 5.347337 BFGS: 106 13:01:40 26.097186 5.302419 BFGS: 107 13:01:40 25.610399 5.257931 BFGS: 108 13:01:40 25.129325 5.213858 BFGS: 109 13:01:41 24.653757 5.170188 BFGS: 110 13:01:41 24.183399 5.126979 BFGS: 111 13:01:41 23.718336 5.084134 BFGS: 112 13:01:41 23.258419 5.041654 BFGS: 113 13:01:41 22.803507 4.999534 BFGS: 114 13:01:42 22.353456 4.958024 BFGS: 115 13:01:42 21.907869 4.916852 BFGS: 116 13:01:42 21.466796 4.875711 BFGS: 117 13:01:42 21.030199 4.834914 BFGS: 118 13:01:42 20.597955 4.794447 BFGS: 119 13:01:42 20.169937 4.754302 BFGS: 120 13:01:42 19.746022 4.714471 BFGS: 121 13:01:43 19.326089 4.674944 BFGS: 122 13:01:43 18.909955 4.635715 BFGS: 123 13:01:43 18.497020 4.596740 BFGS: 124 13:01:43 18.087737 4.558057 BFGS: 125 13:01:43 17.681981 4.519651 BFGS: 126 13:01:43 17.279632 4.481513 BFGS: 127 13:01:43 16.880575 4.443634 BFGS: 128 13:01:44 16.484690 4.406007 BFGS: 129 13:01:44 16.091862 4.368624 BFGS: 130 13:01:44 15.701973 4.331475 BFGS: 131 13:01:44 15.314907 4.294554 BFGS: 132 13:01:44 14.930545 4.257893 BFGS: 133 13:01:45 14.548621 4.221847 BFGS: 134 13:01:45 14.169082 4.185575 BFGS: 135 13:01:45 13.791917 4.149479 BFGS: 136 13:01:45 13.417004 4.113560 BFGS: 137 13:01:45 13.044226 4.077812 BFGS: 138 13:01:45 12.673465 4.042228 BFGS: 139 13:01:45 12.304602 4.006800 BFGS: 140 13:01:45 11.937521 3.971517 BFGS: 141 13:01:46 11.572105 3.936371 BFGS: 142 13:01:46 11.208239 3.901353 BFGS: 143 13:01:46 10.845810 3.866452 BFGS: 144 13:01:46 10.484704 3.831658 BFGS: 145 13:01:46 10.124813 3.796962 BFGS: 146 13:01:46 9.766014 3.764683 BFGS: 147 13:01:46 9.408117 3.730746 BFGS: 148 13:01:46 9.051154 3.695991 BFGS: 149 13:01:46 8.694987 3.661325 BFGS: 150 13:01:46 8.339525 3.626747 BFGS: 151 13:01:46 7.984589 3.595248 BFGS: 152 13:01:46 7.630160 3.560476 BFGS: 153 13:01:47 7.276185 3.525748 BFGS: 154 13:01:47 6.922599 3.491091 BFGS: 155 13:01:47 6.569340 3.456474 BFGS: 156 13:01:47 6.216354 3.421878 BFGS: 157 13:01:47 5.863593 3.387287 BFGS: 158 13:01:47 5.511015 3.352690 BFGS: 159 13:01:47 5.158587 3.318076 BFGS: 160 13:01:47 4.806168 3.283909 BFGS: 161 13:01:48 4.453557 3.249252 BFGS: 162 13:01:48 4.101097 3.214552 BFGS: 163 13:01:48 3.748787 3.179802 BFGS: 164 13:01:48 3.396635 3.144996 BFGS: 165 13:01:48 3.044655 3.110130 BFGS: 166 13:01:48 2.692874 3.075195 BFGS: 167 13:01:49 2.341325 3.040294 BFGS: 168 13:01:49 1.989976 3.005296 BFGS: 169 13:01:49 1.638941 2.970200 BFGS: 170 13:01:49 1.288296 2.935044 BFGS: 171 13:01:49 0.938110 2.899833 BFGS: 172 13:01:50 0.588460 2.864571 BFGS: 173 13:01:50 0.239430 2.829266 BFGS: 174 13:01:50 -0.109035 2.793977 BFGS: 175 13:01:50 -0.457195 2.760995 BFGS: 176 13:01:50 -0.804587 2.725390 BFGS: 177 13:01:50 -1.150973 2.692940 BFGS: 178 13:01:51 -1.496454 2.657202 BFGS: 179 13:01:51 -1.840658 2.621396 BFGS: 180 13:01:51 -2.183476 2.585649 BFGS: 181 13:01:51 -2.524788 2.549974 BFGS: 182 13:01:51 -2.864496 2.514880 BFGS: 183 13:01:52 -3.202643 2.479444 BFGS: 184 13:01:52 -3.538963 2.446021 BFGS: 185 13:01:52 -3.873590 2.411961 BFGS: 186 13:01:52 -4.206417 2.376645 BFGS: 187 13:01:52 -4.537004 2.342089 BFGS: 188 13:01:53 -4.865612 2.307184 BFGS: 189 13:01:53 -5.191671 2.272552 BFGS: 190 13:01:53 -5.515156 2.238516 BFGS: 191 13:01:53 -5.836160 2.204431 BFGS: 192 13:01:53 -6.154490 2.171500 BFGS: 193 13:01:54 -6.469958 2.138007 BFGS: 194 13:01:54 -6.782472 2.104861 BFGS: 195 13:01:54 -7.091974 2.072086 BFGS: 196 13:01:54 -7.398410 2.039665 BFGS: 197 13:01:54 -7.701820 2.008375 BFGS: 198 13:01:54 -8.002170 1.976778 BFGS: 199 13:01:55 -8.299314 1.945624 BFGS: 200 13:01:55 -8.593221 1.914927 BFGS: 201 13:01:55 -8.883866 1.884702 BFGS: 202 13:01:55 -9.171510 1.855300 BFGS: 203 13:01:55 -9.456166 1.825974 BFGS: 204 13:01:56 -9.737412 1.797162 BFGS: 205 13:01:56 -10.015251 1.768852 BFGS: 206 13:01:56 -10.289982 1.744781 BFGS: 207 13:01:56 -10.561617 1.717158 BFGS: 208 13:01:56 -10.829777 1.690076 BFGS: 209 13:01:57 -11.094476 1.663564 BFGS: 210 13:01:57 -11.355725 1.637620 BFGS: 211 13:01:57 -11.613534 1.612239 BFGS: 212 13:01:57 -11.867912 1.587417 BFGS: 213 13:01:57 -12.118867 1.563144 BFGS: 214 13:01:58 -12.366402 1.539412 BFGS: 215 13:01:58 -12.610521 1.516208 BFGS: 216 13:01:58 -12.851222 1.493520 BFGS: 217 13:01:58 -13.088503 1.471332 BFGS: 218 13:01:58 -13.322358 1.449631 BFGS: 219 13:01:59 -13.552778 1.428398 BFGS: 220 13:01:59 -13.779752 1.407615 BFGS: 221 13:01:59 -14.003265 1.387264 BFGS: 222 13:01:59 -14.223299 1.375642 BFGS: 223 13:01:59 -14.439878 1.368305 BFGS: 224 13:02:00 -14.653178 1.357573 BFGS: 225 13:02:00 -14.862909 1.347251 BFGS: 226 13:02:00 -15.069054 1.336980 BFGS: 227 13:02:00 -15.271736 1.327197 BFGS: 228 13:02:00 -15.470984 1.317004 BFGS: 229 13:02:01 -15.666542 1.306840 BFGS: 230 13:02:01 -15.858390 1.296702 BFGS: 231 13:02:01 -16.046508 1.286583 BFGS: 232 13:02:01 -16.230875 1.276479 BFGS: 233 13:02:01 -16.411477 1.266385 BFGS: 234 13:02:01 -16.588452 1.257163 BFGS: 235 13:02:02 -16.761811 1.246988 BFGS: 236 13:02:02 -16.931406 1.236807 BFGS: 237 13:02:02 -17.097435 1.227427 BFGS: 238 13:02:02 -17.259688 1.217211 BFGS: 239 13:02:02 -17.418121 1.206989 BFGS: 240 13:02:02 -17.572758 1.196759 BFGS: 241 13:02:02 -17.723632 1.186518 BFGS: 242 13:02:02 -17.870779 1.176262 BFGS: 243 13:02:02 -18.014245 1.165989 BFGS: 244 13:02:02 -18.154081 1.155827 BFGS: 245 13:02:02 -18.290558 1.146563 BFGS: 246 13:02:02 -18.423554 1.136174 BFGS: 247 13:02:02 -18.553191 1.125786 BFGS: 248 13:02:03 -18.679470 1.115299 BFGS: 249 13:02:03 -18.802450 1.104784 BFGS: 250 13:02:03 -18.922216 1.094399 BFGS: 251 13:02:03 -19.038886 1.082519 BFGS: 252 13:02:03 -19.152563 1.071845 BFGS: 253 13:02:03 -19.263302 1.061260 BFGS: 254 13:02:03 -19.371204 1.050629 BFGS: 255 13:02:03 -19.476674 1.042510 BFGS: 256 13:02:03 -19.579543 1.032304 BFGS: 257 13:02:03 -19.680200 1.021215 BFGS: 258 13:02:03 -19.778445 1.010213 BFGS: 259 13:02:03 -19.874297 0.999188 BFGS: 260 13:02:03 -19.967994 0.988155 BFGS: 261 13:02:04 -20.059530 0.977074 BFGS: 262 13:02:04 -20.149002 0.965962 BFGS: 263 13:02:04 -20.236517 0.954818 BFGS: 264 13:02:04 -20.322177 0.943639 BFGS: 265 13:02:04 -20.406080 0.932423 BFGS: 266 13:02:04 -20.488319 0.921170 BFGS: 267 13:02:04 -20.569111 0.910371 BFGS: 268 13:02:04 -20.648461 0.899041 BFGS: 269 13:02:04 -20.726375 0.887667 BFGS: 270 13:02:04 -20.802932 0.876213 BFGS: 271 13:02:04 -20.878307 0.867129 BFGS: 272 13:02:04 -20.952571 0.855524 BFGS: 273 13:02:05 -21.025665 0.843857 BFGS: 274 13:02:05 -21.097874 0.832635 BFGS: 275 13:02:05 -21.168974 0.823159 BFGS: 276 13:02:05 -21.239076 0.810808 BFGS: 277 13:02:05 -21.308313 0.801846 BFGS: 278 13:02:05 -21.376646 0.790701 BFGS: 279 13:02:05 -21.444173 0.778510 BFGS: 280 13:02:05 -21.510819 0.766261 BFGS: 281 13:02:05 -21.576809 0.756476 BFGS: 282 13:02:05 -21.641902 0.743888 BFGS: 283 13:02:05 -21.706176 0.731301 BFGS: 284 13:02:05 -21.769653 0.718713 BFGS: 285 13:02:06 -21.832375 0.707039 BFGS: 286 13:02:06 -21.894399 0.694414 BFGS: 287 13:02:06 -21.955668 0.681752 BFGS: 288 13:02:06 -22.016200 0.669089 BFGS: 289 13:02:06 -22.076007 0.656425 BFGS: 290 13:02:06 -22.135094 0.643760 BFGS: 291 13:02:06 -22.193358 0.631120 BFGS: 292 13:02:06 -22.250617 0.618521 BFGS: 293 13:02:06 -22.307171 0.615332 BFGS: 294 13:02:06 -22.362604 0.616283 BFGS: 295 13:02:06 -22.417088 0.616816 BFGS: 296 13:02:06 -22.470645 0.616946 BFGS: 297 13:02:06 -22.523293 0.616686 BFGS: 298 13:02:07 -22.575047 0.616052 BFGS: 299 13:02:07 -22.625925 0.615056 BFGS: 300 13:02:07 -22.675940 0.613713 BFGS: 301 13:02:07 -22.725106 0.612036 BFGS: 302 13:02:07 -22.773437 0.610038 BFGS: 303 13:02:07 -22.820965 0.607734 BFGS: 304 13:02:07 -22.867734 0.605074 BFGS: 305 13:02:07 -22.913704 0.602151 BFGS: 306 13:02:07 -22.958922 0.600645 BFGS: 307 13:02:07 -23.003409 0.597000 BFGS: 308 13:02:07 -23.047250 0.593281 BFGS: 309 13:02:07 -23.090196 0.589370 BFGS: 310 13:02:07 -23.132457 0.585281 BFGS: 311 13:02:08 -23.173863 0.580920 BFGS: 312 13:02:08 -23.214538 0.576359 BFGS: 313 13:02:08 -23.254492 0.571603 BFGS: 314 13:02:08 -23.293729 0.566657 BFGS: 315 13:02:08 -23.332258 0.561529 BFGS: 316 13:02:08 -23.370082 0.556222 BFGS: 317 13:02:08 -23.407320 0.550736 BFGS: 318 13:02:08 -23.443750 0.545168 BFGS: 319 13:02:08 -23.479493 0.539433 BFGS: 320 13:02:08 -23.514554 0.533535 BFGS: 321 13:02:08 -23.548935 0.527477 BFGS: 322 13:02:08 -23.582639 0.524000 BFGS: 323 13:02:08 -23.615668 0.521159 BFGS: 324 13:02:09 -23.648023 0.518260 BFGS: 325 13:02:09 -23.679705 0.515293 BFGS: 326 13:02:09 -23.710715 0.512248 BFGS: 327 13:02:09 -23.741053 0.509113 BFGS: 328 13:02:09 -23.770719 0.505878 BFGS: 329 13:02:09 -23.799713 0.502531 BFGS: 330 13:02:09 -23.828034 0.499062 BFGS: 331 13:02:09 -23.855683 0.495460 BFGS: 332 13:02:09 -23.882658 0.491715 BFGS: 333 13:02:09 -23.908961 0.487818 BFGS: 334 13:02:09 -23.934592 0.483759 BFGS: 335 13:02:09 -23.959554 0.479531 BFGS: 336 13:02:09 -23.983848 0.475125 BFGS: 337 13:02:10 -24.007481 0.470534 BFGS: 338 13:02:10 -24.030459 0.465751 BFGS: 339 13:02:10 -24.052793 0.460769 BFGS: 340 13:02:10 -24.074496 0.455582 BFGS: 341 13:02:10 -24.095587 0.450182 BFGS: 342 13:02:10 -24.116094 0.444558 BFGS: 343 13:02:10 -24.136052 0.438697 BFGS: 344 13:02:10 -24.155508 0.432579 BFGS: 345 13:02:10 -24.174527 0.426178 BFGS: 346 13:02:10 -24.193199 0.419449 BFGS: 347 13:02:10 -24.211650 0.412323 BFGS: 348 13:02:10 -24.230063 0.404692 BFGS: 349 13:02:11 -24.248712 0.396367 BFGS: 350 13:02:11 -24.268043 0.387013 BFGS: 351 13:02:11 -24.288849 0.375948 BFGS: 352 13:02:11 -24.312820 0.361484 BFGS: 353 13:02:11 -24.345373 0.349414 BFGS: 354 13:02:11 -24.374157 0.334175 BFGS: 355 13:02:11 -24.393967 0.323738 BFGS: 356 13:02:11 -24.412579 0.314266 BFGS: 357 13:02:11 -24.430074 0.305069 BFGS: 358 13:02:11 -24.446084 0.295918 BFGS: 359 13:02:11 -24.460946 0.286347 BFGS: 360 13:02:11 -24.474809 0.276023 BFGS: 361 13:02:11 -24.487767 0.264648 BFGS: 362 13:02:12 -24.499907 0.251881 BFGS: 363 13:02:12 -24.511350 0.242355 BFGS: 364 13:02:12 -24.522307 0.236602 BFGS: 365 13:02:12 -24.533219 0.230069 BFGS: 366 13:02:12 -24.545268 0.222012 BFGS: 367 13:02:12 -24.559268 0.213289 BFGS: 368 13:02:12 -24.577658 0.206915 BFGS: 369 13:02:12 -24.592047 0.204607 BFGS: 370 13:02:12 -24.603835 0.203592 BFGS: 371 13:02:12 -24.614366 0.203030 BFGS: 372 13:02:12 -24.623926 0.202660 BFGS: 373 13:02:13 -24.632599 0.202363 BFGS: 374 13:02:13 -24.640421 0.202073 BFGS: 375 13:02:13 -24.647422 0.201743 BFGS: 376 13:02:13 -24.653637 0.201333 BFGS: 377 13:02:13 -24.659124 0.200796 BFGS: 378 13:02:13 -24.663974 0.200071 BFGS: 379 13:02:13 -24.668347 0.199063 BFGS: 380 13:02:13 -24.672531 0.197610 BFGS: 381 13:02:13 -24.677069 0.195392 BFGS: 382 13:02:13 -24.683040 0.191718 BFGS: 383 13:02:13 -24.692950 0.184639 BFGS: 384 13:02:13 -24.712257 0.168765 BFGS: 385 13:02:13 -24.723795 0.160893 BFGS: 386 13:02:14 -24.733685 0.157099 BFGS: 387 13:02:14 -24.742777 0.161847 BFGS: 388 13:02:14 -24.751179 0.165913 BFGS: 389 13:02:14 -24.758903 0.169404 BFGS: 390 13:02:14 -24.765958 0.172349 BFGS: 391 13:02:14 -24.772364 0.174738 BFGS: 392 13:02:14 -24.778158 0.176545 BFGS: 393 13:02:14 -24.783390 0.177729 BFGS: 394 13:02:14 -24.788124 0.178238 BFGS: 395 13:02:14 -24.792448 0.178008 BFGS: 396 13:02:14 -24.796472 0.176962 BFGS: 397 13:02:14 -24.800334 0.175010 BFGS: 398 13:02:14 -24.804208 0.172057 BFGS: 399 13:02:15 -24.808295 0.168012 BFGS: 400 13:02:15 -24.812818 0.173905 BFGS: 401 13:02:15 -24.818003 0.179582 BFGS: 402 13:02:15 -24.824070 0.184777 BFGS: 403 13:02:15 -24.831227 0.189412 BFGS: 404 13:02:15 -24.839666 0.193400 BFGS: 405 13:02:15 -24.849570 0.196645 BFGS: 406 13:02:15 -24.861114 0.199044 BFGS: 407 13:02:15 -24.874810 0.199693 BFGS: 408 13:02:15 -24.888893 0.200366 BFGS: 409 13:02:15 -24.905034 0.199805 BFGS: 410 13:02:15 -24.923289 0.197811 BFGS: 411 13:02:15 -24.939660 0.194902 BFGS: 412 13:02:16 -24.954557 0.191375 BFGS: 413 13:02:16 -24.968460 0.196852 BFGS: 414 13:02:16 -24.981669 0.203003 BFGS: 415 13:02:16 -24.994382 0.208730 BFGS: 416 13:02:16 -25.006732 0.214068 BFGS: 417 13:02:16 -25.018811 0.219157 BFGS: 418 13:02:16 -25.030831 0.224918 BFGS: 419 13:02:16 -25.042354 0.228551 BFGS: 420 13:02:16 -25.053914 0.232072 BFGS: 421 13:02:16 -25.065459 0.235330 BFGS: 422 13:02:16 -25.076974 0.238244 BFGS: 423 13:02:16 -25.088455 0.240766 BFGS: 424 13:02:17 -25.099909 0.242864 BFGS: 425 13:02:17 -25.111519 0.244513 BFGS: 426 13:02:17 -25.122695 0.245639 BFGS: 427 13:02:17 -25.133992 0.246361 BFGS: 428 13:02:17 -25.145359 0.246601 BFGS: 429 13:02:17 -25.156777 0.246331 BFGS: 430 13:02:17 -25.168234 0.245531 BFGS: 431 13:02:17 -25.179725 0.244186 BFGS: 432 13:02:17 -25.191248 0.242287 BFGS: 433 13:02:17 -25.202804 0.239822 BFGS: 434 13:02:17 -25.214395 0.236784 BFGS: 435 13:02:17 -25.226026 0.233164 BFGS: 436 13:02:17 -25.237701 0.228954 BFGS: 437 13:02:18 -25.249426 0.224143 BFGS: 438 13:02:18 -25.261207 0.218721 BFGS: 439 13:02:18 -25.273053 0.212672 BFGS: 440 13:02:18 -25.284972 0.205979 BFGS: 441 13:02:18 -25.296973 0.198618 BFGS: 442 13:02:18 -25.309068 0.190557 BFGS: 443 13:02:18 -25.321267 0.181757 BFGS: 444 13:02:18 -25.333580 0.172161 BFGS: 445 13:02:18 -25.346049 0.161695 BFGS: 446 13:02:18 -25.358093 0.154505 BFGS: 447 13:02:18 -25.370268 0.160034 BFGS: 448 13:02:18 -25.382587 0.164168 BFGS: 449 13:02:18 -25.395064 0.166514 BFGS: 450 13:02:19 -25.407695 0.166382 BFGS: 451 13:02:19 -25.420462 0.162486 BFGS: 452 13:02:19 -25.433331 0.151939 BFGS: 453 13:02:19 -25.446447 0.137301 BFGS: 454 13:02:19 -25.454801 0.134702 BFGS: 455 13:02:19 -25.462523 0.120593 BFGS: 456 13:02:19 -25.468403 0.105080 BFGS: 457 13:02:20 -25.473487 0.088048 BFGS: 458 13:02:20 -25.477780 0.069199 BFGS: 459 13:02:20 -25.481150 0.054349 BFGS: 460 13:02:20 -25.483259 0.047096 BFGS: 461 13:02:20 -25.484400 0.048439 BFGS: 462 13:02:20 -25.487437 0.041092 BFGS: 463 13:02:20 -25.488789 0.032356 BFGS: 464 13:02:20 -25.489545 0.031518 BFGS: 465 13:02:20 -25.489732 0.032307 BFGS: 466 13:02:20 -25.489953 0.032519 BFGS: 467 13:02:20 -25.490137 0.031988 BFGS: 468 13:02:21 -25.490376 0.030814 BFGS: 469 13:02:21 -25.490695 0.029234 BFGS: 470 13:02:21 -25.491209 0.027865 BFGS: 471 13:02:21 -25.491853 0.028651 BFGS: 472 13:02:21 -25.492400 0.028251 BFGS: 473 13:02:21 -25.492703 0.027151 BFGS: 474 13:02:21 -25.492905 0.026104 BFGS: 475 13:02:21 -25.493185 0.026567 BFGS: 476 13:02:21 -25.493608 0.027296 BFGS: 477 13:02:21 -25.494120 0.027569 BFGS: 478 13:02:21 -25.494629 0.028909 BFGS: 479 13:02:21 -25.495161 0.032705 BFGS: 480 13:02:21 -25.495870 0.036603 BFGS: 481 13:02:22 -25.496893 0.036940 BFGS: 482 13:02:22 -25.498103 0.032290 BFGS: 483 13:02:22 -25.499058 0.034253 BFGS: 484 13:02:22 -25.499715 0.038659 BFGS: 485 13:02:22 -25.500150 0.039514 BFGS: 486 13:02:22 -25.500830 0.038853 BFGS: 487 13:02:22 -25.501806 0.036345 BFGS: 488 13:02:22 -25.503049 0.032404 BFGS: 489 13:02:22 -25.504561 0.027529 BFGS: 490 13:02:22 -25.505723 0.025192 BFGS: 491 13:02:22 -25.506573 0.023502 BFGS: 492 13:02:22 -25.507056 0.024087 BFGS: 493 13:02:22 -25.507271 0.024160 BFGS: 494 13:02:23 -25.507757 0.023201 BFGS: 495 13:02:23 -25.508385 0.020583 BFGS: 496 13:02:23 -25.509389 0.014924 BFGS: 497 13:02:23 -25.510135 0.012214 BFGS: 498 13:02:23 -25.510473 0.010959 BFGS: 499 13:02:23 -25.510513 0.010331 BFGS: 500 13:02:23 -25.510520 0.010562 BFGS: 501 13:02:23 -25.510530 0.010687 BFGS: 502 13:02:23 -25.510558 0.010842 BFGS: 503 13:02:23 -25.510624 0.010900 BFGS: 504 13:02:23 -25.510785 0.010575 BFGS: 505 13:02:23 -25.511120 0.009194 BFGS: 506 13:02:23 -25.511651 0.009347 BFGS: 507 13:02:24 -25.512090 0.007210 BFGS: 508 13:02:24 -25.512312 0.002348 BFGS: 509 13:02:24 -25.512337 0.000445 BFGS: 510 13:02:24 -25.512339 0.000170 BFGS: 511 13:02:24 -25.512339 0.000085 BFGS: 512 13:02:24 -25.512339 0.000014 BFGS: 513 13:02:24 -25.512339 0.000002 BFGS: 514 13:02:24 -25.512339 0.000001 BFGS: 515 13:02:24 -25.512339 0.000000 BFGS: 516 13:02:24 -25.512339 0.000000 BFGS: 517 13:02:24 -25.512339 0.000000 BFGS: 518 13:02:24 -25.512339 0.000000 Minimization converged after 518 steps. Maximum force component: 1.7361208549203e-09 eV/Angstrom Maximum stress component: 2.7127760309972606e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 4.39437499e-01] [5.00000000e-01 5.00000000e-01 4.39437499e-01] [0.00000000e+00 5.00000000e-01 9.39437499e-01] [5.00000000e-01 0.00000000e+00 9.39437499e-01] [1.67626579e-10 7.50000000e-01 6.89437499e-01] [1.00000000e+00 2.50000000e-01 6.89437499e-01] [5.00000000e-01 7.50000000e-01 6.89437499e-01] [5.00000000e-01 2.50000000e-01 6.89437499e-01] [1.67626801e-10 2.50000000e-01 1.89437499e-01] [1.00000000e+00 7.50000000e-01 1.89437499e-01] [5.00000000e-01 2.50000000e-01 1.89437499e-01] [5.00000000e-01 7.50000000e-01 1.89437499e-01] [7.50000000e-01 2.50000000e-01 9.39437499e-01] [2.50000000e-01 7.50000000e-01 9.39437499e-01] [2.50000000e-01 2.50000000e-01 9.39437499e-01] [7.50000000e-01 7.50000000e-01 9.39437499e-01] [7.50000000e-01 7.50000000e-01 4.39437499e-01] [2.50000000e-01 2.50000000e-01 4.39437499e-01] [2.50000000e-01 7.50000000e-01 4.39437499e-01] [7.50000000e-01 2.50000000e-01 4.39437499e-01] [7.50000000e-01 1.00000000e+00 1.89437499e-01] [2.50000000e-01 1.18914933e-10 1.89437499e-01] [2.50000000e-01 5.00000000e-01 1.89437499e-01] [7.50000000e-01 5.00000000e-01 1.89437499e-01] [7.50000000e-01 5.00000000e-01 6.89437499e-01] [2.50000000e-01 5.00000000e-01 6.89437499e-01] [2.50000000e-01 1.18914899e-10 6.89437499e-01] [7.50000000e-01 1.00000000e+00 6.89437499e-01] [0.00000000e+00 0.00000000e+00 9.39437499e-01] [5.00000000e-01 5.00000000e-01 9.39437499e-01] [0.00000000e+00 5.00000000e-01 4.39437499e-01] [5.00000000e-01 0.00000000e+00 4.39437499e-01]] cellpar = Cell([13.09058422262542, 13.090584227282394, 9.256440878015368]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.83534044e-10] [ 0.00000000e+00 0.00000000e+00 -2.83534044e-10] [ 0.00000000e+00 0.00000000e+00 -2.83534044e-10] [ 0.00000000e+00 0.00000000e+00 -2.83534044e-10] [-1.73612085e-09 -5.62109547e-10 7.23389409e-10] [ 1.73612085e-09 5.62109547e-10 7.23389409e-10] [-1.73612085e-09 5.62109547e-10 7.23389409e-10] [ 1.73612085e-09 -5.62109547e-10 7.23389409e-10] [-1.73612085e-09 -5.62109547e-10 7.23389409e-10] [ 1.73612085e-09 5.62109547e-10 7.23389409e-10] [-1.73612085e-09 5.62109547e-10 7.23389409e-10] [ 1.73612085e-09 -5.62109547e-10 7.23389409e-10] [-2.52272520e-10 -1.01922239e-10 -4.72559089e-10] [ 2.52272520e-10 1.01922239e-10 -4.72559089e-10] [-2.52272520e-10 1.01922239e-10 -4.72559089e-10] [ 2.52272520e-10 -1.01922239e-10 -4.72559089e-10] [-2.52272520e-10 -1.01922239e-10 -4.72559089e-10] [ 2.52272520e-10 1.01922239e-10 -4.72559089e-10] [-2.52272520e-10 1.01922239e-10 -4.72559089e-10] [ 2.52272520e-10 -1.01922239e-10 -4.72559089e-10] [-1.54838886e-09 5.34822886e-10 5.35994998e-10] [ 1.54838886e-09 -5.34822886e-10 5.35994998e-10] [-1.54838886e-09 -5.34822886e-10 5.35994998e-10] [ 1.54838886e-09 5.34822886e-10 5.35994998e-10] [-1.54838886e-09 5.34822886e-10 5.35994998e-10] [ 1.54838886e-09 -5.34822886e-10 5.35994998e-10] [-1.54838886e-09 -5.34822886e-10 5.35994998e-10] [ 1.54838886e-09 5.34822886e-10 5.35994998e-10] [ 0.00000000e+00 0.00000000e+00 -1.29011661e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011661e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011661e-09] [ 0.00000000e+00 0.00000000e+00 -1.29011661e-09]] stress = [-2.71277603e-11 1.85609809e-11 1.08910006e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7972605869735698 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.23339007] [0.65172109 0.13898117 0.94648991] [0.61695349 0.49828218 0.73739759] [0.09557098 0.70345725 0.97970986] [0. 0. 0.51145521]] spacegroup = 41 cell = [[9.6689, 0, 0], [0, 7.8906, 0], [0, 0, 6.8073]] ========================================= Step Time Energy fmax BFGS: 0 13:02:28 532.949189 43.571259 BFGS: 1 13:02:28 475.561972 38.462886 BFGS: 2 13:02:28 428.765608 35.044913 BFGS: 3 13:02:28 392.307612 31.020104 BFGS: 4 13:02:29 365.877810 29.287486 BFGS: 5 13:02:29 344.822354 26.894531 BFGS: 6 13:02:29 327.526599 25.555528 BFGS: 7 13:02:29 312.635187 24.046253 BFGS: 8 13:02:29 299.762656 22.948990 BFGS: 9 13:02:29 288.443610 22.018049 BFGS: 10 13:02:29 278.247169 21.300387 BFGS: 11 13:02:29 268.875511 20.687616 BFGS: 12 13:02:29 260.084664 20.146269 BFGS: 13 13:02:29 251.669968 19.660327 BFGS: 14 13:02:29 243.477474 19.207056 BFGS: 15 13:02:29 235.386380 18.773989 BFGS: 16 13:02:29 227.313942 18.346782 BFGS: 17 13:02:30 219.222623 17.914412 BFGS: 18 13:02:30 211.107414 17.470211 BFGS: 19 13:02:30 202.973627 17.003781 BFGS: 20 13:02:30 195.011345 16.526839 BFGS: 21 13:02:30 187.337922 16.043869 BFGS: 22 13:02:30 179.984710 15.554400 BFGS: 23 13:02:30 172.969545 15.065836 BFGS: 24 13:02:30 166.298117 14.581174 BFGS: 25 13:02:30 159.964007 14.102830 BFGS: 26 13:02:30 153.952525 13.633495 BFGS: 27 13:02:30 148.243008 13.173415 BFGS: 28 13:02:30 142.816046 12.724010 BFGS: 29 13:02:30 137.651051 12.325083 BFGS: 30 13:02:31 132.729257 12.182861 BFGS: 31 13:02:31 128.031805 12.037308 BFGS: 32 13:02:31 123.536245 11.891552 BFGS: 33 13:02:31 119.232506 11.743692 BFGS: 34 13:02:31 115.108991 11.593631 BFGS: 35 13:02:31 111.154146 11.446033 BFGS: 36 13:02:31 107.360732 11.290898 BFGS: 37 13:02:31 103.720711 11.139648 BFGS: 38 13:02:31 100.230577 10.987438 BFGS: 39 13:02:31 96.884368 10.829817 BFGS: 40 13:02:31 93.672376 10.671822 BFGS: 41 13:02:31 90.594719 10.514379 BFGS: 42 13:02:31 87.647424 10.358014 BFGS: 43 13:02:32 84.826854 10.203226 BFGS: 44 13:02:32 82.129421 10.050413 BFGS: 45 13:02:32 79.551676 9.899610 BFGS: 46 13:02:32 77.089842 9.751230 BFGS: 47 13:02:32 74.739632 9.606681 BFGS: 48 13:02:32 72.497144 9.463730 BFGS: 49 13:02:32 70.358094 9.322935 BFGS: 50 13:02:32 68.316817 9.186025 BFGS: 51 13:02:32 66.369306 9.052759 BFGS: 52 13:02:32 64.510587 8.922686 BFGS: 53 13:02:32 62.735637 8.794940 BFGS: 54 13:02:32 61.039558 8.670112 BFGS: 55 13:02:33 59.416691 8.548519 BFGS: 56 13:02:33 57.863258 8.429942 BFGS: 57 13:02:33 56.374611 8.314296 BFGS: 58 13:02:33 54.946302 8.201480 BFGS: 59 13:02:33 53.573807 8.091713 BFGS: 60 13:02:33 52.252591 7.986607 BFGS: 61 13:02:33 50.980476 7.881460 BFGS: 62 13:02:33 49.753405 7.778697 BFGS: 63 13:02:33 48.567999 7.678557 BFGS: 64 13:02:33 47.420430 7.580169 BFGS: 65 13:02:34 46.309145 7.483887 BFGS: 66 13:02:34 45.231609 7.389595 BFGS: 67 13:02:34 44.185525 7.297200 BFGS: 68 13:02:34 43.168776 7.206830 BFGS: 69 13:02:34 42.179115 7.117974 BFGS: 70 13:02:34 41.214821 7.030987 BFGS: 71 13:02:34 40.273946 6.945220 BFGS: 72 13:02:34 39.355841 6.860990 BFGS: 73 13:02:34 38.458719 6.778919 BFGS: 74 13:02:34 37.581307 6.697500 BFGS: 75 13:02:34 36.722994 6.617509 BFGS: 76 13:02:35 35.882841 6.538755 BFGS: 77 13:02:35 35.059967 6.461243 BFGS: 78 13:02:35 34.253492 6.384932 BFGS: 79 13:02:35 33.462614 6.309785 BFGS: 80 13:02:35 32.686603 6.235759 BFGS: 81 13:02:35 31.924694 6.164956 BFGS: 82 13:02:35 31.176108 6.093152 BFGS: 83 13:02:35 30.440577 6.022091 BFGS: 84 13:02:35 29.717435 5.952255 BFGS: 85 13:02:35 29.005845 5.883166 BFGS: 86 13:02:35 28.305924 5.815049 BFGS: 87 13:02:35 27.617252 5.747878 BFGS: 88 13:02:36 26.939443 5.681639 BFGS: 89 13:02:36 26.271800 5.617235 BFGS: 90 13:02:36 25.613672 5.552680 BFGS: 91 13:02:36 24.965531 5.489050 BFGS: 92 13:02:36 24.327053 5.426253 BFGS: 93 13:02:36 23.697954 5.364274 BFGS: 94 13:02:36 23.077970 5.303098 BFGS: 95 13:02:36 22.466856 5.242712 BFGS: 96 13:02:36 21.864380 5.183101 BFGS: 97 13:02:36 21.270327 5.124254 BFGS: 98 13:02:36 20.684492 5.066156 BFGS: 99 13:02:36 20.106684 5.008795 BFGS: 100 13:02:36 19.536721 4.952160 BFGS: 101 13:02:37 18.974329 4.896313 BFGS: 102 13:02:37 18.419055 4.841104 BFGS: 103 13:02:37 17.871129 4.787648 BFGS: 104 13:02:37 17.330206 4.736058 BFGS: 105 13:02:37 16.796228 4.682736 BFGS: 106 13:02:37 16.269277 4.630068 BFGS: 107 13:02:37 15.749216 4.578047 BFGS: 108 13:02:37 15.235910 4.526668 BFGS: 109 13:02:37 14.729233 4.475922 BFGS: 110 13:02:37 14.229064 4.425802 BFGS: 111 13:02:38 13.735288 4.376301 BFGS: 112 13:02:38 13.247794 4.327410 BFGS: 113 13:02:38 12.766475 4.279121 BFGS: 114 13:02:38 12.291230 4.231427 BFGS: 115 13:02:38 11.821959 4.184321 BFGS: 116 13:02:38 11.358567 4.137793 BFGS: 117 13:02:38 10.900953 4.092443 BFGS: 118 13:02:38 10.448785 4.047407 BFGS: 119 13:02:38 10.002128 4.002722 BFGS: 120 13:02:38 9.560739 3.959171 BFGS: 121 13:02:38 9.124544 3.915265 BFGS: 122 13:02:39 8.693754 3.874095 BFGS: 123 13:02:39 8.268253 3.831444 BFGS: 124 13:02:39 7.848036 3.789013 BFGS: 125 13:02:39 7.433013 3.747110 BFGS: 126 13:02:39 7.023107 3.705727 BFGS: 127 13:02:39 6.618245 3.664858 BFGS: 128 13:02:39 6.218353 3.624496 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13:03:46 -26.930091 0.183965 BFGS: 999 13:03:46 -26.930104 0.184604 BFGS: 1000 13:03:47 -26.930124 0.184965 BFGS: 1001 13:03:47 -26.930160 0.184993 BFGS: 1002 13:03:47 -26.930227 0.184948 BFGS: 1003 13:03:47 -26.930353 0.186934 BFGS: 1004 13:03:47 -26.930559 0.189031 BFGS: 1005 13:03:47 -26.930817 0.190498 BFGS: 1006 13:03:47 -26.931131 0.191304 BFGS: 1007 13:03:47 -26.931371 0.190917 BFGS: 1008 13:03:47 -26.931481 0.190000 BFGS: 1009 13:03:47 -26.931560 0.189079 BFGS: 1010 13:03:47 -26.931600 0.188724 BFGS: 1011 13:03:48 -26.931627 0.188649 BFGS: 1012 13:03:48 -26.931639 0.188675 BFGS: 1013 13:03:48 -26.931646 0.188707 BFGS: 1014 13:03:48 -26.931649 0.188713 BFGS: 1015 13:03:48 -26.931650 0.188725 BFGS: 1016 13:03:48 -26.931651 0.188728 BFGS: 1017 13:03:48 -26.931655 0.188745 BFGS: 1018 13:03:48 -26.931674 0.188828 BFGS: 1019 13:03:48 -26.931711 0.188944 BFGS: 1020 13:03:48 -26.931820 0.189181 BFGS: 1021 13:03:48 -26.932093 0.189552 BFGS: 1022 13:03:48 -26.932816 0.190089 BFGS: 1023 13:03:48 -26.934352 0.190524 BFGS: 1024 13:03:48 -26.937247 0.190566 BFGS: 1025 13:03:49 -26.942573 0.189861 BFGS: 1026 13:03:49 -26.952621 0.187605 BFGS: 1027 13:03:49 -26.964846 0.184093 BFGS: 1028 13:03:49 -26.978550 0.179629 BFGS: 1029 13:03:49 -26.993655 0.174339 BFGS: 1030 13:03:49 -27.009993 0.168321 BFGS: 1031 13:03:49 -27.025577 0.162358 BFGS: 1032 13:03:49 -27.038611 0.157238 BFGS: 1033 13:03:49 -27.050126 0.152632 BFGS: 1034 13:03:49 -27.060610 0.148371 BFGS: 1035 13:03:49 -27.070333 0.144356 BFGS: 1036 13:03:49 -27.079456 0.140523 BFGS: 1037 13:03:49 -27.088086 0.136826 BFGS: 1038 13:03:50 -27.096293 0.133234 BFGS: 1039 13:03:50 -27.104126 0.129721 BFGS: 1040 13:03:50 -27.111622 0.126271 BFGS: 1041 13:03:50 -27.118805 0.122869 BFGS: 1042 13:03:50 -27.125697 0.119505 BFGS: 1043 13:03:50 -27.132310 0.116168 BFGS: 1044 13:03:50 -27.138657 0.112854 BFGS: 1045 13:03:50 -27.144745 0.109555 BFGS: 1046 13:03:50 -27.150581 0.106269 BFGS: 1047 13:03:50 -27.156170 0.102992 BFGS: 1048 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13:03:54 -27.232742 0.073383 BFGS: 1099 13:03:54 -27.235655 0.074402 BFGS: 1100 13:03:54 -27.238611 0.073923 BFGS: 1101 13:03:54 -27.241562 0.072356 BFGS: 1102 13:03:54 -27.244464 0.069984 BFGS: 1103 13:03:54 -27.247279 0.067012 BFGS: 1104 13:03:55 -27.249980 0.063592 BFGS: 1105 13:03:55 -27.252542 0.059842 BFGS: 1106 13:03:55 -27.254951 0.055847 BFGS: 1107 13:03:55 -27.257194 0.051672 BFGS: 1108 13:03:55 -27.259261 0.047364 BFGS: 1109 13:03:55 -27.261148 0.042957 BFGS: 1110 13:03:55 -27.262850 0.038475 BFGS: 1111 13:03:55 -27.264363 0.033937 BFGS: 1112 13:03:55 -27.265686 0.029355 BFGS: 1113 13:03:55 -27.266816 0.024736 BFGS: 1114 13:03:55 -27.267751 0.020086 BFGS: 1115 13:03:55 -27.268491 0.015406 BFGS: 1116 13:03:56 -27.269033 0.010695 BFGS: 1117 13:03:56 -27.269377 0.005946 BFGS: 1118 13:03:56 -27.269519 0.001132 BFGS: 1119 13:03:56 -27.269523 0.000124 BFGS: 1120 13:03:56 -27.269523 0.000081 BFGS: 1121 13:03:56 -27.269523 0.000006 BFGS: 1122 13:03:56 -27.269523 0.000003 BFGS: 1123 13:03:56 -27.269523 0.000001 BFGS: 1124 13:03:56 -27.269523 0.000000 BFGS: 1125 13:03:56 -27.269523 0.000000 BFGS: 1126 13:03:56 -27.269523 0.000000 Minimization converged after 1126 steps. Maximum force component: 3.35296596829448e-09 eV/Angstrom Maximum stress component: 2.4777834011956037e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 2.81801750e-02] [5.00000000e-01 5.00000000e-01 2.81801750e-02] [0.00000000e+00 5.00000000e-01 5.28180175e-01] [5.00000000e-01 0.00000000e+00 5.28180175e-01] [6.45409592e-01 2.50000000e-01 7.78180175e-01] [3.54590408e-01 7.50000000e-01 7.78180175e-01] [1.45409592e-01 2.50000000e-01 7.78180175e-01] [8.54590408e-01 7.50000000e-01 7.78180175e-01] [6.45409592e-01 7.50000000e-01 2.78180175e-01] [3.54590408e-01 2.50000000e-01 2.78180175e-01] [1.45409592e-01 7.50000000e-01 2.78180175e-01] [8.54590408e-01 2.50000000e-01 2.78180175e-01] [7.49711859e-01 5.00000000e-01 5.28180175e-01] [2.50288141e-01 5.00000000e-01 5.28180175e-01] [2.49711859e-01 2.28365829e-12 5.28180175e-01] [7.50288141e-01 1.00000000e+00 5.28180175e-01] [7.49711859e-01 1.00000000e+00 2.81801748e-02] [2.50288141e-01 2.28365829e-12 2.81801748e-02] [2.49711859e-01 5.00000000e-01 2.81801748e-02] [7.50288141e-01 5.00000000e-01 2.81801748e-02] [1.45409593e-01 7.50000000e-01 7.78180175e-01] [8.54590407e-01 2.50000000e-01 7.78180175e-01] [6.45409593e-01 7.50000000e-01 7.78180175e-01] [3.54590407e-01 2.50000000e-01 7.78180175e-01] [1.45409593e-01 2.50000000e-01 2.78180175e-01] [8.54590407e-01 7.50000000e-01 2.78180175e-01] [6.45409593e-01 2.50000000e-01 2.78180175e-01] [3.54590407e-01 7.50000000e-01 2.78180175e-01] [0.00000000e+00 0.00000000e+00 5.28180175e-01] [5.00000000e-01 5.00000000e-01 5.28180175e-01] [0.00000000e+00 5.00000000e-01 2.81801748e-02] [5.00000000e-01 0.00000000e+00 2.81801748e-02]] cellpar = Cell([20.230346523033752, 8.71335221421675, 8.713352213413694]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.91714985e-09] [ 0.00000000e+00 0.00000000e+00 -1.91714985e-09] [ 0.00000000e+00 0.00000000e+00 -1.91714985e-09] [ 0.00000000e+00 0.00000000e+00 -1.91714985e-09] [ 1.82065445e-09 -6.06605746e-10 4.71497495e-10] [-1.82065445e-09 6.06605746e-10 4.71497495e-10] [ 1.82065445e-09 6.06605746e-10 4.71497495e-10] [-1.82065445e-09 -6.06605746e-10 4.71497495e-10] [ 1.82065445e-09 -6.06605746e-10 4.71497495e-10] [-1.82065445e-09 6.06605746e-10 4.71497495e-10] [ 1.82065445e-09 6.06605746e-10 4.71497495e-10] [-1.82065445e-09 -6.06605746e-10 4.71497495e-10] [ 3.11309556e-09 -2.28923080e-10 -5.04321602e-10] [-3.11309556e-09 2.28923080e-10 -5.04321602e-10] [ 3.11309556e-09 2.28923080e-10 -5.04321602e-10] [-3.11309556e-09 -2.28923080e-10 -5.04321602e-10] [ 3.11309556e-09 -2.28923080e-10 -5.04321602e-10] [-3.11309556e-09 2.28923080e-10 -5.04321602e-10] [ 3.11309556e-09 2.28923080e-10 -5.04321602e-10] [-3.11309556e-09 -2.28923080e-10 -5.04321602e-10] [-3.35296597e-09 -1.06629355e-09 7.69113362e-10] [ 3.35296597e-09 1.06629355e-09 7.69113362e-10] [-3.35296597e-09 1.06629355e-09 7.69113362e-10] [ 3.35296597e-09 -1.06629355e-09 7.69113362e-10] [-3.35296597e-09 -1.06629355e-09 7.69113362e-10] [ 3.35296597e-09 1.06629355e-09 7.69113362e-10] [-3.35296597e-09 1.06629355e-09 7.69113362e-10] [ 3.35296597e-09 -1.06629355e-09 7.69113362e-10] [ 0.00000000e+00 0.00000000e+00 4.44571362e-10] [ 0.00000000e+00 0.00000000e+00 4.44571362e-10] [ 0.00000000e+00 0.00000000e+00 4.44571362e-10] [ 0.00000000e+00 0.00000000e+00 4.44571362e-10]] stress = [-1.72889171e-11 2.47778340e-11 1.58720188e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8521726022809175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_cI16_229_bc_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_tI16_139_aeg_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.