element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A2BC_mP32_14_4e_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8331', '0.88369918', '0.97444889', '139.742', '0.35578221', '0.86375973', '0.92470558', '0.89931766', '0.17288936', '0.5636491', '0.67652742', '0.80794979', '0.41360955', '0.76275432', '0.0029464006', '0.84954048', '0.12814693', '0.019231017', '0.74410683', '0.71492834', '0.90317304', '0.6294716', '0.030556435', '0.69966161', '0.61954086', '0.53715281', '0.062553575', '0.22915174'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'K', 'K'] representative atom coordinates = [[0.64421779 0.86375973 0.43107663] [0.10068234 0.17288936 0.33566856] [0.32347258 0.80794979 0.26291787] [0.23724568 0.0029464 0.91321384] [0.87185307 0.01923102 0.3840401 ] [0.28507166 0.90317304 0.08545674] [0.96944356 0.69966161 0.41101558] [0.46284719 0.06255358 0.30800107]] spacegroup = 14 cell = [[8.7252, 0, 0], [0, 11.3406, 0], [3.886502310389, 0, 11.885921370737]] ========================================= Step Time Energy fmax BFGS: 0 14:07:57 97.237628 20.836817 BFGS: 1 14:07:58 82.214784 18.624289 BFGS: 2 14:07:59 68.357278 16.746528 BFGS: 3 14:08:00 56.257513 14.934903 BFGS: 4 14:08:01 45.342965 13.307322 BFGS: 5 14:08:01 35.648329 11.804526 BFGS: 6 14:08:02 26.980347 10.428115 BFGS: 7 14:08:03 19.226327 9.163681 BFGS: 8 14:08:04 12.391484 8.044890 BFGS: 9 14:08:04 6.394299 7.052510 BFGS: 10 14:08:06 1.121081 6.156769 BFGS: 11 14:08:07 -3.402003 5.369632 BFGS: 12 14:08:08 -7.248649 4.686252 BFGS: 13 14:08:09 -10.557759 4.088394 BFGS: 14 14:08:10 -13.430822 3.576679 BFGS: 15 14:08:11 -15.938312 3.233526 BFGS: 16 14:08:11 -18.138160 3.121493 BFGS: 17 14:08:12 -20.074179 3.020165 BFGS: 18 14:08:13 -21.775682 2.922800 BFGS: 19 14:08:14 -23.272142 2.832815 BFGS: 20 14:08:15 -24.588765 2.748512 BFGS: 21 14:08:16 -25.747849 2.669146 BFGS: 22 14:08:17 -26.770428 2.596134 BFGS: 23 14:08:18 -27.673256 2.524760 BFGS: 24 14:08:19 -28.471296 2.457032 BFGS: 25 14:08:19 -29.178870 2.393239 BFGS: 26 14:08:20 -29.808616 2.359854 BFGS: 27 14:08:21 -30.370985 2.335805 BFGS: 28 14:08:22 -30.876216 2.310011 BFGS: 29 14:08:23 -31.332297 2.282594 BFGS: 30 14:08:23 -31.746456 2.254495 BFGS: 31 14:08:24 -32.125204 2.223756 BFGS: 32 14:08:25 -32.472108 2.194512 BFGS: 33 14:08:26 -32.791803 2.163854 BFGS: 34 14:08:27 -33.088580 2.132896 BFGS: 35 14:08:27 -33.366367 2.102083 BFGS: 36 14:08:28 -33.628405 2.072015 BFGS: 37 14:08:29 -33.877363 2.042485 BFGS: 38 14:08:29 -34.115411 2.013533 BFGS: 39 14:08:30 -34.344474 1.988345 BFGS: 40 14:08:30 -34.565948 1.961046 BFGS: 41 14:08:31 -34.781001 1.935255 BFGS: 42 14:08:32 -34.990359 1.910234 BFGS: 43 14:08:32 -35.194804 1.886468 BFGS: 44 14:08:33 -35.394890 1.863261 BFGS: 45 14:08:34 -35.590902 1.841160 BFGS: 46 14:08:34 -35.783162 1.819934 BFGS: 47 14:08:35 -35.972218 1.800637 BFGS: 48 14:08:36 -36.157947 1.781726 BFGS: 49 14:08:37 -36.340497 1.763849 BFGS: 50 14:08:38 -36.520022 1.747462 BFGS: 51 14:08:39 -36.696644 1.731973 BFGS: 52 14:08:40 -36.870479 1.716894 BFGS: 53 14:08:40 -37.041692 1.702796 BFGS: 54 14:08:42 -37.210425 1.689519 BFGS: 55 14:08:42 -37.376914 1.677368 BFGS: 56 14:08:43 -37.541275 1.665645 BFGS: 57 14:08:44 -37.703713 1.654510 BFGS: 58 14:08:45 -37.864270 1.643735 BFGS: 59 14:08:45 -38.023134 1.633517 BFGS: 60 14:08:46 -38.180474 1.623672 BFGS: 61 14:08:46 -38.336450 1.614297 BFGS: 62 14:08:47 -38.491236 1.605345 BFGS: 63 14:08:47 -38.644920 1.596660 BFGS: 64 14:08:48 -38.797600 1.588247 BFGS: 65 14:08:48 -38.949379 1.580075 BFGS: 66 14:08:49 -39.100343 1.572111 BFGS: 67 14:08:50 -39.250573 1.564333 BFGS: 68 14:08:51 -39.400136 1.556716 BFGS: 69 14:08:52 -39.549111 1.549247 BFGS: 70 14:08:52 -39.697512 1.541919 BFGS: 71 14:08:53 -39.845393 1.534693 BFGS: 72 14:08:54 -39.992791 1.527555 BFGS: 73 14:08:55 -40.139734 1.520473 BFGS: 74 14:08:55 -40.286245 1.513471 BFGS: 75 14:08:56 -40.432344 1.506524 BFGS: 76 14:08:56 -40.578045 1.499602 BFGS: 77 14:08:57 -40.723457 1.493130 BFGS: 78 14:08:58 -40.868438 1.486303 BFGS: 79 14:08:59 -41.013233 1.483017 BFGS: 80 14:09:00 -41.157473 1.475848 BFGS: 81 14:09:01 -41.301352 1.468870 BFGS: 82 14:09:02 -41.444851 1.461751 BFGS: 83 14:09:03 -41.587961 1.454810 BFGS: 84 14:09:03 -41.730673 1.447855 BFGS: 85 14:09:04 -41.873001 1.441011 BFGS: 86 14:09:05 -42.014916 1.434003 BFGS: 87 14:09:05 -42.156414 1.427247 BFGS: 88 14:09:06 -42.297527 1.420963 BFGS: 89 14:09:07 -42.438251 1.416617 BFGS: 90 14:09:07 -42.578607 1.409658 BFGS: 91 14:09:08 -42.718467 1.402803 BFGS: 92 14:09:09 -42.857817 1.396000 BFGS: 93 14:09:09 -42.996646 1.389248 BFGS: 94 14:09:10 -43.134950 1.382537 BFGS: 95 14:09:10 -43.272718 1.375863 BFGS: 96 14:09:11 -43.410093 1.371023 BFGS: 97 14:09:12 -43.546690 1.364114 BFGS: 98 14:09:12 -43.682714 1.357238 BFGS: 99 14:09:13 -43.818160 1.350615 BFGS: 100 14:09:14 -43.952983 1.343883 BFGS: 101 14:09:14 -44.087175 1.337181 BFGS: 102 14:09:15 -44.220715 1.330458 BFGS: 103 14:09:15 -44.353585 1.324015 BFGS: 104 14:09:16 -44.485799 1.317672 BFGS: 105 14:09:16 -44.617373 1.313399 BFGS: 106 14:09:16 -44.748356 1.309375 BFGS: 107 14:09:17 -44.878539 1.302208 BFGS: 108 14:09:17 -45.007943 1.294979 BFGS: 109 14:09:17 -45.136555 1.287678 BFGS: 110 14:09:18 -45.264359 1.280299 BFGS: 111 14:09:18 -45.391340 1.272834 BFGS: 112 14:09:19 -45.517485 1.265272 BFGS: 113 14:09:19 -45.642782 1.257603 BFGS: 114 14:09:20 -45.767219 1.249824 BFGS: 115 14:09:20 -45.890782 1.241908 BFGS: 116 14:09:21 -46.013539 1.234436 BFGS: 117 14:09:21 -46.135492 1.226758 BFGS: 118 14:09:22 -46.256508 1.218985 BFGS: 119 14:09:22 -46.376752 1.210283 BFGS: 120 14:09:23 -46.496260 1.201438 BFGS: 121 14:09:23 -46.614873 1.192419 BFGS: 122 14:09:23 -46.732600 1.183234 BFGS: 123 14:09:24 -46.849449 1.173844 BFGS: 124 14:09:24 -46.965426 1.164226 BFGS: 125 14:09:25 -47.080544 1.154512 BFGS: 126 14:09:25 -47.194812 1.144576 BFGS: 127 14:09:25 -47.308247 1.134423 BFGS: 128 14:09:26 -47.420867 1.124083 BFGS: 129 14:09:26 -47.532690 1.116859 BFGS: 130 14:09:27 -47.643764 1.119748 BFGS: 131 14:09:27 -47.754035 1.122459 BFGS: 132 14:09:27 -47.863567 1.124940 BFGS: 133 14:09:27 -47.972377 1.127284 BFGS: 134 14:09:27 -48.080487 1.129503 BFGS: 135 14:09:27 -48.187920 1.131522 BFGS: 136 14:09:28 -48.294700 1.133371 BFGS: 137 14:09:28 -48.400852 1.135049 BFGS: 138 14:09:28 -48.506394 1.136561 BFGS: 139 14:09:28 -48.611381 1.137890 BFGS: 140 14:09:28 -48.715756 1.139067 BFGS: 141 14:09:28 -48.819590 1.140062 BFGS: 142 14:09:28 -48.922906 1.140885 BFGS: 143 14:09:28 -49.025720 1.141546 BFGS: 144 14:09:28 -49.128058 1.141996 BFGS: 145 14:09:28 -49.229914 1.142290 BFGS: 146 14:09:28 -49.331511 1.142386 BFGS: 147 14:09:28 -49.432388 1.142337 BFGS: 148 14:09:28 -49.532865 1.142131 BFGS: 149 14:09:29 -49.632953 1.141746 BFGS: 150 14:09:29 -49.732661 1.141187 BFGS: 151 14:09:29 -49.831991 1.140455 BFGS: 152 14:09:29 -49.930963 1.139532 BFGS: 153 14:09:29 -50.029574 1.138421 BFGS: 154 14:09:29 -50.127825 1.137120 BFGS: 155 14:09:29 -50.225716 1.135629 BFGS: 156 14:09:29 -50.323249 1.133935 BFGS: 157 14:09:29 -50.420416 1.132043 BFGS: 158 14:09:29 -50.517212 1.129951 BFGS: 159 14:09:29 -50.613627 1.127672 BFGS: 160 14:09:29 -50.709745 1.125001 BFGS: 161 14:09:29 -50.805400 1.120803 BFGS: 162 14:09:30 -50.900693 1.117523 BFGS: 163 14:09:30 -50.995668 1.114162 BFGS: 164 14:09:30 -51.090196 1.110923 BFGS: 165 14:09:30 -51.184238 1.107437 BFGS: 166 14:09:30 -51.277772 1.103725 BFGS: 167 14:09:30 -51.370786 1.099737 BFGS: 168 14:09:30 -51.463253 1.095491 BFGS: 169 14:09:30 -51.555152 1.091005 BFGS: 170 14:09:30 -51.646463 1.086280 BFGS: 171 14:09:30 -51.737167 1.081253 BFGS: 172 14:09:30 -51.827246 1.075966 BFGS: 173 14:09:30 -51.916682 1.070419 BFGS: 174 14:09:30 -52.005460 1.064615 BFGS: 175 14:09:30 -52.093567 1.058558 BFGS: 176 14:09:31 -52.180991 1.052255 BFGS: 177 14:09:31 -52.267721 1.045701 BFGS: 178 14:09:31 -52.353751 1.038931 BFGS: 179 14:09:31 -52.439091 1.031834 BFGS: 180 14:09:31 -52.523690 1.024567 BFGS: 181 14:09:31 -52.607586 1.016811 BFGS: 182 14:09:31 -52.690726 1.009238 BFGS: 183 14:09:31 -52.773156 1.001437 BFGS: 184 14:09:31 -52.855058 0.991828 BFGS: 185 14:09:31 -52.936120 0.983882 BFGS: 186 14:09:32 -53.016477 0.975774 BFGS: 187 14:09:32 -53.096195 0.975470 BFGS: 188 14:09:32 -53.175217 0.977183 BFGS: 189 14:09:32 -53.253531 0.978720 BFGS: 190 14:09:32 -53.331082 0.982724 BFGS: 191 14:09:32 -53.407967 0.985348 BFGS: 192 14:09:32 -53.484164 0.986976 BFGS: 193 14:09:32 -53.559689 0.986817 BFGS: 194 14:09:32 -53.634338 0.987384 BFGS: 195 14:09:32 -53.708173 0.988602 BFGS: 196 14:09:33 -53.781307 0.989753 BFGS: 197 14:09:33 -53.853735 0.990778 BFGS: 198 14:09:33 -53.925444 0.991666 BFGS: 199 14:09:33 -53.996423 0.992407 BFGS: 200 14:09:33 -54.066659 0.992986 BFGS: 201 14:09:33 -54.136140 0.993393 BFGS: 202 14:09:33 -54.204853 0.993609 BFGS: 203 14:09:33 -54.272785 0.993634 BFGS: 204 14:09:33 -54.339924 0.993449 BFGS: 205 14:09:33 -54.406257 0.993040 BFGS: 206 14:09:33 -54.471771 0.992393 BFGS: 207 14:09:33 -54.536463 0.991587 BFGS: 208 14:09:33 -54.600314 0.990441 BFGS: 209 14:09:34 -54.663313 0.989024 BFGS: 210 14:09:34 -54.725448 0.987314 BFGS: 211 14:09:34 -54.786709 0.985316 BFGS: 212 14:09:34 -54.847085 0.983008 BFGS: 213 14:09:34 -54.906573 0.980389 BFGS: 214 14:09:34 -54.965164 0.977353 BFGS: 215 14:09:34 -55.022858 0.973983 BFGS: 216 14:09:34 -55.079622 0.970365 BFGS: 217 14:09:34 -55.135479 0.966390 BFGS: 218 14:09:35 -55.190429 0.962052 BFGS: 219 14:09:35 -55.244474 0.957341 BFGS: 220 14:09:35 -55.297613 0.952270 BFGS: 221 14:09:35 -55.349862 0.946795 BFGS: 222 14:09:35 -55.401224 0.940934 BFGS: 223 14:09:35 -55.451713 0.934685 BFGS: 224 14:09:35 -55.501343 0.928048 BFGS: 225 14:09:35 -55.550134 0.920997 BFGS: 226 14:09:35 -55.598109 0.913578 BFGS: 227 14:09:36 -55.645292 0.905785 BFGS: 228 14:09:36 -55.691712 0.897629 BFGS: 229 14:09:36 -55.737402 0.889108 BFGS: 230 14:09:36 -55.782397 0.880231 BFGS: 231 14:09:36 -55.826754 0.872601 BFGS: 232 14:09:36 -55.870668 0.863346 BFGS: 233 14:09:36 -55.914011 0.853580 BFGS: 234 14:09:36 -55.956820 0.843511 BFGS: 235 14:09:36 -55.999136 0.833152 BFGS: 236 14:09:36 -56.041004 0.822504 BFGS: 237 14:09:36 -56.082466 0.811595 BFGS: 238 14:09:36 -56.123565 0.800431 BFGS: 239 14:09:36 -56.164343 0.789017 BFGS: 240 14:09:36 -56.204955 0.777570 BFGS: 241 14:09:37 -56.245354 0.767219 BFGS: 242 14:09:37 -56.285491 0.755551 BFGS: 243 14:09:37 -56.325483 0.743710 BFGS: 244 14:09:37 -56.365365 0.731700 BFGS: 245 14:09:37 -56.405171 0.719574 BFGS: 246 14:09:37 -56.444934 0.707323 BFGS: 247 14:09:37 -56.484689 0.694949 BFGS: 248 14:09:37 -56.524465 0.682417 BFGS: 249 14:09:37 -56.564290 0.669857 BFGS: 250 14:09:37 -56.604188 0.657216 BFGS: 251 14:09:38 -56.644179 0.644523 BFGS: 252 14:09:38 -56.684284 0.631801 BFGS: 253 14:09:38 -56.724527 0.619064 BFGS: 254 14:09:38 -56.764928 0.606327 BFGS: 255 14:09:38 -56.805509 0.593603 BFGS: 256 14:09:38 -56.846304 0.580904 BFGS: 257 14:09:38 -56.887286 0.568266 BFGS: 258 14:09:38 -56.928503 0.555667 BFGS: 259 14:09:38 -56.969971 0.543135 BFGS: 260 14:09:38 -57.011698 0.530680 BFGS: 261 14:09:38 -57.053693 0.518298 BFGS: 262 14:09:38 -57.095968 0.505990 BFGS: 263 14:09:38 -57.138531 0.511435 BFGS: 264 14:09:39 -57.181396 0.519306 BFGS: 265 14:09:39 -57.224566 0.527009 BFGS: 266 14:09:39 -57.268046 0.534484 BFGS: 267 14:09:39 -57.311842 0.541665 BFGS: 268 14:09:39 -57.355961 0.548501 BFGS: 269 14:09:39 -57.400399 0.554888 BFGS: 270 14:09:39 -57.445162 0.560763 BFGS: 271 14:09:39 -57.490257 0.566048 BFGS: 272 14:09:39 -57.535696 0.570662 BFGS: 273 14:09:39 -57.581480 0.574524 BFGS: 274 14:09:39 -57.627618 0.577552 BFGS: 275 14:09:39 -57.674121 0.579663 BFGS: 276 14:09:39 -57.721000 0.580773 BFGS: 277 14:09:39 -57.768268 0.580798 BFGS: 278 14:09:40 -57.815943 0.579652 BFGS: 279 14:09:40 -57.864211 0.577248 BFGS: 280 14:09:40 -57.912792 0.573671 BFGS: 281 14:09:40 -57.961880 0.568687 BFGS: 282 14:09:40 -58.011509 0.562214 BFGS: 283 14:09:40 -58.061831 0.554168 BFGS: 284 14:09:40 -58.112426 0.544564 BFGS: 285 14:09:40 -58.163828 0.533210 BFGS: 286 14:09:40 -58.215438 0.520212 BFGS: 287 14:09:40 -58.266989 0.507192 BFGS: 288 14:09:40 -58.318171 0.490893 BFGS: 289 14:09:40 -58.369299 0.473078 BFGS: 290 14:09:40 -58.420432 0.453748 BFGS: 291 14:09:40 -58.471638 0.432912 BFGS: 292 14:09:41 -58.523004 0.430451 BFGS: 293 14:09:41 -58.574842 0.433879 BFGS: 294 14:09:41 -58.626778 0.435997 BFGS: 295 14:09:41 -58.678600 0.437108 BFGS: 296 14:09:41 -58.730377 0.437095 BFGS: 297 14:09:41 -58.782188 0.435838 BFGS: 298 14:09:41 -58.834099 0.433169 BFGS: 299 14:09:41 -58.886198 0.428897 BFGS: 300 14:09:41 -58.938737 0.422831 BFGS: 301 14:09:41 -58.990629 0.414919 BFGS: 302 14:09:41 -59.043192 0.440155 BFGS: 303 14:09:41 -59.096710 0.470377 BFGS: 304 14:09:41 -59.151782 0.502834 BFGS: 305 14:09:42 -59.209714 0.538957 BFGS: 306 14:09:42 -59.255693 0.565988 BFGS: 307 14:09:42 -59.292592 0.581877 BFGS: 308 14:09:42 -59.327559 0.590046 BFGS: 309 14:09:42 -59.363036 0.592512 BFGS: 310 14:09:42 -59.399914 0.590541 BFGS: 311 14:09:42 -59.438633 0.584845 BFGS: 312 14:09:42 -59.479278 0.575808 BFGS: 313 14:09:42 -59.521863 0.566150 BFGS: 314 14:09:42 -59.566648 0.551562 BFGS: 315 14:09:42 -59.613174 0.534620 BFGS: 316 14:09:42 -59.661365 0.515455 BFGS: 317 14:09:43 -59.711144 0.494007 BFGS: 318 14:09:43 -59.762463 0.470431 BFGS: 319 14:09:43 -59.811474 0.446715 BFGS: 320 14:09:43 -59.858163 0.423362 BFGS: 321 14:09:43 -59.903076 0.427988 BFGS: 322 14:09:43 -59.946669 0.433611 BFGS: 323 14:09:43 -59.989315 0.436935 BFGS: 324 14:09:43 -60.031313 0.438242 BFGS: 325 14:09:43 -60.072902 0.437784 BFGS: 326 14:09:43 -60.114266 0.435798 BFGS: 327 14:09:43 -60.155668 0.434867 BFGS: 328 14:09:43 -60.197028 0.430685 BFGS: 329 14:09:43 -60.238465 0.425471 BFGS: 330 14:09:44 -60.280056 0.419334 BFGS: 331 14:09:44 -60.321847 0.412365 BFGS: 332 14:09:44 -60.363852 0.404656 BFGS: 333 14:09:44 -60.406069 0.396276 BFGS: 334 14:09:44 -60.448481 0.387275 BFGS: 335 14:09:44 -60.491056 0.385120 BFGS: 336 14:09:44 -60.533772 0.393312 BFGS: 337 14:09:44 -60.576538 0.400804 BFGS: 338 14:09:44 -60.619274 0.407233 BFGS: 339 14:09:44 -60.661967 0.412682 BFGS: 340 14:09:44 -60.704687 0.416007 BFGS: 341 14:09:44 -60.746690 0.419550 BFGS: 342 14:09:44 -60.788484 0.421976 BFGS: 343 14:09:44 -60.829965 0.424135 BFGS: 344 14:09:44 -60.871181 0.426297 BFGS: 345 14:09:45 -60.911928 0.425221 BFGS: 346 14:09:45 -60.952063 0.422789 BFGS: 347 14:09:45 -60.991472 0.418852 BFGS: 348 14:09:45 -61.030049 0.413234 BFGS: 349 14:09:45 -61.067697 0.405672 BFGS: 350 14:09:45 -61.104343 0.395944 BFGS: 351 14:09:45 -61.139942 0.383643 BFGS: 352 14:09:45 -61.174529 0.368228 BFGS: 353 14:09:45 -61.208218 0.348888 BFGS: 354 14:09:46 -61.241133 0.324669 BFGS: 355 14:09:46 -61.269882 0.297202 BFGS: 356 14:09:46 -61.295633 0.271575 BFGS: 357 14:09:46 -61.320894 0.271415 BFGS: 358 14:09:46 -61.346764 0.276800 BFGS: 359 14:09:46 -61.373736 0.286972 BFGS: 360 14:09:46 -61.402008 0.306730 BFGS: 361 14:09:47 -61.431653 0.322076 BFGS: 362 14:09:47 -61.461898 0.333187 BFGS: 363 14:09:48 -61.492939 0.340191 BFGS: 364 14:09:48 -61.524538 0.343413 BFGS: 365 14:09:48 -61.556530 0.343116 BFGS: 366 14:09:49 -61.588814 0.339486 BFGS: 367 14:09:49 -61.621349 0.332600 BFGS: 368 14:09:49 -61.654142 0.322372 BFGS: 369 14:09:49 -61.687421 0.308530 BFGS: 370 14:09:49 -61.722631 0.310038 BFGS: 371 14:09:49 -61.758235 0.316235 BFGS: 372 14:09:49 -61.794706 0.319383 BFGS: 373 14:09:49 -61.833169 0.317122 BFGS: 374 14:09:49 -61.871896 0.305652 BFGS: 375 14:09:50 -61.902270 0.276980 BFGS: 376 14:09:50 -61.930692 0.242781 BFGS: 377 14:09:50 -61.982678 0.266794 BFGS: 378 14:09:50 -62.025088 0.252069 BFGS: 379 14:09:50 -62.056910 0.281079 BFGS: 380 14:09:50 -62.087443 0.302014 BFGS: 381 14:09:50 -62.120161 0.292481 BFGS: 382 14:09:50 -62.156315 0.234234 BFGS: 383 14:09:50 -62.184070 0.178721 BFGS: 384 14:09:50 -62.208358 0.167028 BFGS: 385 14:09:50 -62.227735 0.162928 BFGS: 386 14:09:50 -62.239800 0.175251 BFGS: 387 14:09:50 -62.246426 0.177536 BFGS: 388 14:09:50 -62.255972 0.171739 BFGS: 389 14:09:50 -62.269095 0.154575 BFGS: 390 14:09:51 -62.278843 0.138861 BFGS: 391 14:09:51 -62.286162 0.127568 BFGS: 392 14:09:51 -62.292795 0.123087 BFGS: 393 14:09:51 -62.299296 0.130800 BFGS: 394 14:09:51 -62.306024 0.140830 BFGS: 395 14:09:51 -62.313535 0.141860 BFGS: 396 14:09:51 -62.321924 0.134722 BFGS: 397 14:09:51 -62.331182 0.120221 BFGS: 398 14:09:51 -62.340996 0.112428 BFGS: 399 14:09:51 -62.350943 0.115392 BFGS: 400 14:09:51 -62.359522 0.131199 BFGS: 401 14:09:51 -62.366132 0.130124 BFGS: 402 14:09:51 -62.374374 0.129680 BFGS: 403 14:09:52 -62.381948 0.114950 BFGS: 404 14:09:52 -62.387862 0.095875 BFGS: 405 14:09:52 -62.393795 0.084331 BFGS: 406 14:09:52 -62.398573 0.079378 BFGS: 407 14:09:52 -62.402873 0.095072 BFGS: 408 14:09:52 -62.407078 0.103139 BFGS: 409 14:09:52 -62.411245 0.105319 BFGS: 410 14:09:52 -62.415441 0.101091 BFGS: 411 14:09:53 -62.419520 0.090501 BFGS: 412 14:09:53 -62.422468 0.090610 BFGS: 413 14:09:53 -62.426326 0.085807 BFGS: 414 14:09:53 -62.428977 0.080268 BFGS: 415 14:09:53 -62.431744 0.073435 BFGS: 416 14:09:53 -62.434987 0.090774 BFGS: 417 14:09:53 -62.438178 0.098337 BFGS: 418 14:09:53 -62.441272 0.095647 BFGS: 419 14:09:53 -62.444408 0.086937 BFGS: 420 14:09:54 -62.447706 0.087321 BFGS: 421 14:09:54 -62.451128 0.088066 BFGS: 422 14:09:54 -62.454756 0.089045 BFGS: 423 14:09:54 -62.458665 0.090816 BFGS: 424 14:09:54 -62.462966 0.116085 BFGS: 425 14:09:54 -62.467713 0.139777 BFGS: 426 14:09:54 -62.472879 0.155725 BFGS: 427 14:09:55 -62.478345 0.161256 BFGS: 428 14:09:55 -62.483885 0.154764 BFGS: 429 14:09:55 -62.489188 0.135359 BFGS: 430 14:09:56 -62.493857 0.115111 BFGS: 431 14:09:56 -62.497620 0.111792 BFGS: 432 14:09:56 -62.499647 0.106212 BFGS: 433 14:09:57 -62.503014 0.093213 BFGS: 434 14:09:57 -62.506878 0.094688 BFGS: 435 14:09:58 -62.511265 0.095894 BFGS: 436 14:09:58 -62.515106 0.102296 BFGS: 437 14:09:58 -62.518740 0.100653 BFGS: 438 14:09:59 -62.522361 0.095176 BFGS: 439 14:09:59 -62.525696 0.090900 BFGS: 440 14:09:59 -62.528745 0.085246 BFGS: 441 14:09:59 -62.531634 0.074861 BFGS: 442 14:10:00 -62.533644 0.061367 BFGS: 443 14:10:00 -62.535151 0.051509 BFGS: 444 14:10:00 -62.536808 0.049713 BFGS: 445 14:10:00 -62.537901 0.061226 BFGS: 446 14:10:00 -62.539214 0.077229 BFGS: 447 14:10:00 -62.540919 0.074543 BFGS: 448 14:10:01 -62.542830 0.052979 BFGS: 449 14:10:01 -62.544259 0.042856 BFGS: 450 14:10:01 -62.545390 0.037318 BFGS: 451 14:10:01 -62.546014 0.031504 BFGS: 452 14:10:01 -62.546673 0.033147 BFGS: 453 14:10:01 -62.547083 0.032054 BFGS: 454 14:10:01 -62.547376 0.023906 BFGS: 455 14:10:02 -62.547596 0.020333 BFGS: 456 14:10:02 -62.547788 0.017540 BFGS: 457 14:10:02 -62.547919 0.016248 BFGS: 458 14:10:02 -62.548001 0.014752 BFGS: 459 14:10:02 -62.548068 0.012661 BFGS: 460 14:10:02 -62.548141 0.012147 BFGS: 461 14:10:02 -62.548216 0.013546 BFGS: 462 14:10:02 -62.548281 0.012775 BFGS: 463 14:10:02 -62.548330 0.008896 BFGS: 464 14:10:02 -62.548363 0.006442 BFGS: 465 14:10:02 -62.548381 0.004893 BFGS: 466 14:10:02 -62.548389 0.004023 BFGS: 467 14:10:03 -62.548393 0.003180 BFGS: 468 14:10:03 -62.548397 0.003192 BFGS: 469 14:10:03 -62.548400 0.003075 BFGS: 470 14:10:03 -62.548403 0.003621 BFGS: 471 14:10:03 -62.548407 0.004228 BFGS: 472 14:10:03 -62.548412 0.004029 BFGS: 473 14:10:03 -62.548419 0.004011 BFGS: 474 14:10:03 -62.548426 0.003839 BFGS: 475 14:10:03 -62.548431 0.003516 BFGS: 476 14:10:03 -62.548434 0.003144 BFGS: 477 14:10:03 -62.548437 0.002509 BFGS: 478 14:10:03 -62.548440 0.003415 BFGS: 479 14:10:03 -62.548443 0.003508 BFGS: 480 14:10:03 -62.548447 0.002388 BFGS: 481 14:10:03 -62.548449 0.001888 BFGS: 482 14:10:03 -62.548450 0.001461 BFGS: 483 14:10:04 -62.548451 0.001119 BFGS: 484 14:10:04 -62.548451 0.001117 BFGS: 485 14:10:04 -62.548452 0.000924 BFGS: 486 14:10:04 -62.548452 0.001050 BFGS: 487 14:10:04 -62.548453 0.001116 BFGS: 488 14:10:04 -62.548453 0.000810 BFGS: 489 14:10:04 -62.548453 0.000397 BFGS: 490 14:10:04 -62.548453 0.000300 BFGS: 491 14:10:04 -62.548454 0.000179 BFGS: 492 14:10:04 -62.548454 0.000108 BFGS: 493 14:10:04 -62.548454 0.000068 BFGS: 494 14:10:04 -62.548454 0.000103 BFGS: 495 14:10:04 -62.548454 0.000133 BFGS: 496 14:10:04 -62.548454 0.000149 BFGS: 497 14:10:04 -62.548454 0.000131 BFGS: 498 14:10:04 -62.548454 0.000098 BFGS: 499 14:10:05 -62.548454 0.000039 BFGS: 500 14:10:05 -62.548454 0.000015 BFGS: 501 14:10:05 -62.548454 0.000006 BFGS: 502 14:10:05 -62.548454 0.000002 BFGS: 503 14:10:05 -62.548454 0.000000 BFGS: 504 14:10:05 -62.548454 0.000000 BFGS: 505 14:10:05 -62.548454 0.000000 BFGS: 506 14:10:05 -62.548454 0.000000 BFGS: 507 14:10:05 -62.548454 0.000000 Minimization converged after 507 steps. Maximum force component: 2.68238902821589e-09 eV/Angstrom Maximum stress component: 1.7706494220480777e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.45105289 0.71986955 0.55892361] [0.54894711 0.21986955 0.94107639] [0.54894711 0.28013045 0.44107639] [0.45105289 0.78013045 0.05892361] [0.24206154 0.2613681 0.32360678] [0.75793846 0.7613681 0.17639322] [0.75793846 0.7386319 0.67639322] [0.24206154 0.2386319 0.82360678] [0.03770128 0.79116113 0.36405504] [0.96229872 0.29116113 0.13594496] [0.96229872 0.20883887 0.63594496] [0.03770128 0.70883887 0.86405504] [0.27806861 0.93590569 0.90617084] [0.72193139 0.43590569 0.59382916] [0.72193139 0.06409431 0.09382916] [0.27806861 0.56409431 0.40617084] [0.64736283 0.02892613 0.57739908] [0.35263717 0.52892613 0.92260092] [0.35263717 0.97107387 0.42260092] [0.64736283 0.47107387 0.07739908] [0.04918221 0.03793516 0.21300747] [0.95081779 0.53793516 0.28699253] [0.95081779 0.96206484 0.78699253] [0.04918221 0.46206484 0.71300747] [0.83863686 0.62759399 0.50466746] [0.16136314 0.12759399 0.99533254] [0.16136314 0.37240601 0.49533254] [0.83863686 0.87240601 0.00466746] [0.61593081 0.16063892 0.27771577] [0.38406919 0.66063892 0.22228423] [0.38406919 0.83936108 0.72228423] [0.61593081 0.33936108 0.77771577]] cellpar = Cell([[8.237997326678896, -6.820448251431711e-17, 2.2851896440860386], [-8.421056227083397e-17, 14.906540596372773, -9.418295879913258e-18], [6.788680177516682, -3.474256088194809e-17, 16.28684248722401]]) forces = [[-8.20876454e-10 -1.86380641e-09 -1.91709922e-09] [ 8.20876454e-10 -1.86380641e-09 1.91709922e-09] [ 8.20876454e-10 1.86380641e-09 1.91709922e-09] [-8.20876454e-10 1.86380641e-09 -1.91709922e-09] [-2.21050460e-10 -2.60799547e-10 -7.17849927e-11] [ 2.21050460e-10 -2.60799547e-10 7.17849927e-11] [ 2.21050460e-10 2.60799547e-10 7.17849927e-11] [-2.21050460e-10 2.60799547e-10 -7.17849927e-11] [-1.26223265e-10 -3.89779868e-10 2.05306615e-10] [ 1.26223265e-10 -3.89779868e-10 -2.05306615e-10] [ 1.26223265e-10 3.89779868e-10 -2.05306615e-10] [-1.26223265e-10 3.89779868e-10 2.05306615e-10] [ 1.02662119e-10 -7.79749374e-10 -1.44378853e-09] [-1.02662119e-10 -7.79749374e-10 1.44378853e-09] [-1.02662119e-10 7.79749374e-10 1.44378853e-09] [ 1.02662119e-10 7.79749374e-10 -1.44378853e-09] [-5.76533952e-10 -1.08590475e-09 2.16943833e-10] [ 5.76533952e-10 -1.08590475e-09 -2.16943833e-10] [ 5.76533952e-10 1.08590475e-09 -2.16943833e-10] [-5.76533952e-10 1.08590475e-09 2.16943833e-10] [-3.72735965e-10 9.97856631e-10 2.97412018e-10] [ 3.72735965e-10 9.97856631e-10 -2.97412018e-10] [ 3.72735965e-10 -9.97856631e-10 -2.97412018e-10] [-3.72735965e-10 -9.97856631e-10 2.97412018e-10] [-7.75590205e-11 7.97130668e-10 -5.68080852e-10] [ 7.75590205e-11 7.97130668e-10 5.68080852e-10] [ 7.75590205e-11 -7.97130668e-10 5.68080852e-10] [-7.75590205e-11 -7.97130668e-10 -5.68080852e-10] [-9.05628549e-10 -2.68238903e-09 -2.17608412e-09] [ 9.05628549e-10 -2.68238903e-09 2.17608412e-09] [ 9.05628549e-10 2.68238903e-09 2.17608412e-09] [-9.05628549e-10 2.68238903e-09 -2.17608412e-09]] stress = [ 9.93770430e-12 1.77064942e-11 1.32853382e-12 4.35588294e-29 -5.20344798e-12 -2.37655074e-28] energy per atom = -1.9546391734233435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0