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_000 ==== 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 16:06:42 97.237628 20.8368 BFGS: 1 16:06:43 82.214784 18.6243 BFGS: 2 16:06:43 68.357278 16.7465 BFGS: 3 16:06:43 56.257513 14.9349 BFGS: 4 16:06:44 45.342965 13.3073 BFGS: 5 16:06:44 35.648329 11.8045 BFGS: 6 16:06:44 26.980347 10.4281 BFGS: 7 16:06:44 19.226327 9.1637 BFGS: 8 16:06:44 12.391484 8.0449 BFGS: 9 16:06:44 6.394299 7.0525 BFGS: 10 16:06:44 1.121081 6.1568 BFGS: 11 16:06:44 -3.402003 5.3696 BFGS: 12 16:06:44 -7.248649 4.6863 BFGS: 13 16:06:44 -10.557759 4.0884 BFGS: 14 16:06:44 -13.430822 3.5767 BFGS: 15 16:06:45 -15.938312 3.2335 BFGS: 16 16:06:45 -18.138160 3.1215 BFGS: 17 16:06:45 -20.074179 3.0202 BFGS: 18 16:06:45 -21.775682 2.9228 BFGS: 19 16:06:45 -23.272142 2.8328 BFGS: 20 16:06:45 -24.588765 2.7485 BFGS: 21 16:06:45 -25.747849 2.6691 BFGS: 22 16:06:45 -26.770428 2.5961 BFGS: 23 16:06:45 -27.673256 2.5248 BFGS: 24 16:06:45 -28.471296 2.4570 BFGS: 25 16:06:46 -29.178870 2.3932 BFGS: 26 16:06:46 -29.808616 2.3599 BFGS: 27 16:06:46 -30.370985 2.3358 BFGS: 28 16:06:46 -30.876216 2.3100 BFGS: 29 16:06:46 -31.332297 2.2826 BFGS: 30 16:06:46 -31.746456 2.2545 BFGS: 31 16:06:46 -32.125204 2.2238 BFGS: 32 16:06:46 -32.472108 2.1945 BFGS: 33 16:06:46 -32.791803 2.1639 BFGS: 34 16:06:46 -33.088580 2.1329 BFGS: 35 16:06:47 -33.366367 2.1021 BFGS: 36 16:06:47 -33.628405 2.0720 BFGS: 37 16:06:47 -33.877363 2.0425 BFGS: 38 16:06:47 -34.115411 2.0135 BFGS: 39 16:06:47 -34.344474 1.9883 BFGS: 40 16:06:47 -34.565948 1.9610 BFGS: 41 16:06:48 -34.781001 1.9353 BFGS: 42 16:06:48 -34.990359 1.9102 BFGS: 43 16:06:48 -35.194804 1.8865 BFGS: 44 16:06:48 -35.394890 1.8633 BFGS: 45 16:06:48 -35.590902 1.8412 BFGS: 46 16:06:49 -35.783162 1.8199 BFGS: 47 16:06:49 -35.972218 1.8006 BFGS: 48 16:06:49 -36.157947 1.7817 BFGS: 49 16:06:49 -36.340497 1.7638 BFGS: 50 16:06:49 -36.520022 1.7475 BFGS: 51 16:06:50 -36.696644 1.7320 BFGS: 52 16:06:50 -36.870479 1.7169 BFGS: 53 16:06:50 -37.041692 1.7028 BFGS: 54 16:06:51 -37.210425 1.6895 BFGS: 55 16:06:51 -37.376914 1.6774 BFGS: 56 16:06:51 -37.541275 1.6656 BFGS: 57 16:06:51 -37.703713 1.6545 BFGS: 58 16:06:51 -37.864270 1.6437 BFGS: 59 16:06:51 -38.023134 1.6335 BFGS: 60 16:06:51 -38.180474 1.6237 BFGS: 61 16:06:52 -38.336450 1.6143 BFGS: 62 16:06:52 -38.491236 1.6053 BFGS: 63 16:06:52 -38.644920 1.5967 BFGS: 64 16:06:52 -38.797600 1.5882 BFGS: 65 16:06:52 -38.949379 1.5801 BFGS: 66 16:06:52 -39.100343 1.5721 BFGS: 67 16:06:52 -39.250573 1.5643 BFGS: 68 16:06:52 -39.400136 1.5567 BFGS: 69 16:06:52 -39.549111 1.5492 BFGS: 70 16:06:52 -39.697512 1.5419 BFGS: 71 16:06:53 -39.845393 1.5347 BFGS: 72 16:06:53 -39.992791 1.5276 BFGS: 73 16:06:53 -40.139734 1.5205 BFGS: 74 16:06:53 -40.286245 1.5135 BFGS: 75 16:06:53 -40.432344 1.5065 BFGS: 76 16:06:53 -40.578045 1.4996 BFGS: 77 16:06:53 -40.723457 1.4931 BFGS: 78 16:06:53 -40.868438 1.4863 BFGS: 79 16:06:53 -41.013233 1.4830 BFGS: 80 16:06:53 -41.157473 1.4758 BFGS: 81 16:06:53 -41.301352 1.4689 BFGS: 82 16:06:54 -41.444851 1.4618 BFGS: 83 16:06:54 -41.587961 1.4548 BFGS: 84 16:06:54 -41.730673 1.4479 BFGS: 85 16:06:54 -41.873001 1.4410 BFGS: 86 16:06:54 -42.014916 1.4340 BFGS: 87 16:06:54 -42.156414 1.4272 BFGS: 88 16:06:54 -42.297527 1.4210 BFGS: 89 16:06:54 -42.438251 1.4166 BFGS: 90 16:06:54 -42.578607 1.4097 BFGS: 91 16:06:54 -42.718467 1.4028 BFGS: 92 16:06:54 -42.857817 1.3960 BFGS: 93 16:06:55 -42.996646 1.3892 BFGS: 94 16:06:55 -43.134950 1.3825 BFGS: 95 16:06:55 -43.272718 1.3759 BFGS: 96 16:06:55 -43.410093 1.3710 BFGS: 97 16:06:55 -43.546690 1.3641 BFGS: 98 16:06:55 -43.682714 1.3572 BFGS: 99 16:06:55 -43.818160 1.3506 BFGS: 100 16:06:55 -43.952983 1.3439 BFGS: 101 16:06:55 -44.087175 1.3372 BFGS: 102 16:06:55 -44.220715 1.3305 BFGS: 103 16:06:55 -44.353585 1.3240 BFGS: 104 16:06:56 -44.485799 1.3177 BFGS: 105 16:06:56 -44.617373 1.3134 BFGS: 106 16:06:56 -44.748356 1.3094 BFGS: 107 16:06:56 -44.878539 1.3022 BFGS: 108 16:06:57 -45.007943 1.2950 BFGS: 109 16:06:58 -45.136555 1.2877 BFGS: 110 16:06:59 -45.264359 1.2803 BFGS: 111 16:06:59 -45.391340 1.2728 BFGS: 112 16:06:59 -45.517485 1.2653 BFGS: 113 16:07:00 -45.642782 1.2576 BFGS: 114 16:07:00 -45.767219 1.2498 BFGS: 115 16:07:01 -45.890782 1.2419 BFGS: 116 16:07:01 -46.013539 1.2344 BFGS: 117 16:07:02 -46.135492 1.2268 BFGS: 118 16:07:02 -46.256508 1.2190 BFGS: 119 16:07:03 -46.376752 1.2103 BFGS: 120 16:07:03 -46.496260 1.2014 BFGS: 121 16:07:04 -46.614873 1.1924 BFGS: 122 16:07:04 -46.732600 1.1832 BFGS: 123 16:07:05 -46.849449 1.1738 BFGS: 124 16:07:06 -46.965426 1.1642 BFGS: 125 16:07:06 -47.080544 1.1545 BFGS: 126 16:07:06 -47.194812 1.1446 BFGS: 127 16:07:07 -47.308247 1.1344 BFGS: 128 16:07:07 -47.420867 1.1241 BFGS: 129 16:07:07 -47.532690 1.1169 BFGS: 130 16:07:08 -47.643764 1.1197 BFGS: 131 16:07:09 -47.754035 1.1225 BFGS: 132 16:07:09 -47.863567 1.1249 BFGS: 133 16:07:10 -47.972377 1.1273 BFGS: 134 16:07:10 -48.080487 1.1295 BFGS: 135 16:07:11 -48.187920 1.1315 BFGS: 136 16:07:11 -48.294700 1.1334 BFGS: 137 16:07:11 -48.400852 1.1350 BFGS: 138 16:07:12 -48.506394 1.1366 BFGS: 139 16:07:12 -48.611381 1.1379 BFGS: 140 16:07:12 -48.715756 1.1391 BFGS: 141 16:07:13 -48.819590 1.1401 BFGS: 142 16:07:13 -48.922906 1.1409 BFGS: 143 16:07:14 -49.025720 1.1415 BFGS: 144 16:07:14 -49.128058 1.1420 BFGS: 145 16:07:14 -49.229914 1.1423 BFGS: 146 16:07:15 -49.331511 1.1424 BFGS: 147 16:07:15 -49.432388 1.1423 BFGS: 148 16:07:15 -49.532865 1.1421 BFGS: 149 16:07:16 -49.632953 1.1417 BFGS: 150 16:07:16 -49.732661 1.1412 BFGS: 151 16:07:16 -49.831991 1.1405 BFGS: 152 16:07:17 -49.930963 1.1395 BFGS: 153 16:07:17 -50.029574 1.1384 BFGS: 154 16:07:17 -50.127825 1.1371 BFGS: 155 16:07:18 -50.225716 1.1356 BFGS: 156 16:07:18 -50.323249 1.1339 BFGS: 157 16:07:18 -50.420416 1.1320 BFGS: 158 16:07:18 -50.517212 1.1300 BFGS: 159 16:07:19 -50.613627 1.1277 BFGS: 160 16:07:19 -50.709745 1.1250 BFGS: 161 16:07:19 -50.805400 1.1208 BFGS: 162 16:07:20 -50.900693 1.1175 BFGS: 163 16:07:20 -50.995668 1.1142 BFGS: 164 16:07:20 -51.090196 1.1109 BFGS: 165 16:07:20 -51.184238 1.1074 BFGS: 166 16:07:20 -51.277772 1.1037 BFGS: 167 16:07:21 -51.370786 1.0997 BFGS: 168 16:07:21 -51.463253 1.0955 BFGS: 169 16:07:21 -51.555152 1.0910 BFGS: 170 16:07:21 -51.646463 1.0863 BFGS: 171 16:07:21 -51.737167 1.0813 BFGS: 172 16:07:21 -51.827246 1.0760 BFGS: 173 16:07:22 -51.916682 1.0704 BFGS: 174 16:07:22 -52.005460 1.0646 BFGS: 175 16:07:22 -52.093567 1.0586 BFGS: 176 16:07:22 -52.180991 1.0523 BFGS: 177 16:07:22 -52.267721 1.0457 BFGS: 178 16:07:23 -52.353751 1.0389 BFGS: 179 16:07:23 -52.439091 1.0318 BFGS: 180 16:07:23 -52.523690 1.0246 BFGS: 181 16:07:23 -52.607586 1.0168 BFGS: 182 16:07:23 -52.690726 1.0092 BFGS: 183 16:07:23 -52.773156 1.0014 BFGS: 184 16:07:24 -52.855058 0.9918 BFGS: 185 16:07:24 -52.936120 0.9839 BFGS: 186 16:07:24 -53.016477 0.9758 BFGS: 187 16:07:24 -53.096195 0.9755 BFGS: 188 16:07:24 -53.175217 0.9772 BFGS: 189 16:07:24 -53.253531 0.9787 BFGS: 190 16:07:25 -53.331082 0.9827 BFGS: 191 16:07:25 -53.407967 0.9853 BFGS: 192 16:07:25 -53.484164 0.9870 BFGS: 193 16:07:25 -53.559689 0.9868 BFGS: 194 16:07:25 -53.634338 0.9874 BFGS: 195 16:07:26 -53.708173 0.9886 BFGS: 196 16:07:26 -53.781307 0.9898 BFGS: 197 16:07:26 -53.853735 0.9908 BFGS: 198 16:07:26 -53.925444 0.9917 BFGS: 199 16:07:27 -53.996423 0.9924 BFGS: 200 16:07:27 -54.066659 0.9930 BFGS: 201 16:07:27 -54.136140 0.9934 BFGS: 202 16:07:27 -54.204853 0.9936 BFGS: 203 16:07:27 -54.272785 0.9936 BFGS: 204 16:07:27 -54.339924 0.9934 BFGS: 205 16:07:27 -54.406257 0.9930 BFGS: 206 16:07:27 -54.471771 0.9924 BFGS: 207 16:07:27 -54.536463 0.9916 BFGS: 208 16:07:27 -54.600314 0.9904 BFGS: 209 16:07:27 -54.663313 0.9890 BFGS: 210 16:07:28 -54.725448 0.9873 BFGS: 211 16:07:28 -54.786709 0.9853 BFGS: 212 16:07:28 -54.847085 0.9830 BFGS: 213 16:07:28 -54.906573 0.9804 BFGS: 214 16:07:28 -54.965164 0.9774 BFGS: 215 16:07:28 -55.022858 0.9740 BFGS: 216 16:07:28 -55.079622 0.9704 BFGS: 217 16:07:28 -55.135479 0.9664 BFGS: 218 16:07:28 -55.190429 0.9621 BFGS: 219 16:07:28 -55.244474 0.9573 BFGS: 220 16:07:28 -55.297613 0.9523 BFGS: 221 16:07:29 -55.349862 0.9468 BFGS: 222 16:07:29 -55.401224 0.9409 BFGS: 223 16:07:29 -55.451713 0.9347 BFGS: 224 16:07:29 -55.501343 0.9280 BFGS: 225 16:07:29 -55.550134 0.9210 BFGS: 226 16:07:29 -55.598109 0.9136 BFGS: 227 16:07:29 -55.645292 0.9058 BFGS: 228 16:07:29 -55.691712 0.8976 BFGS: 229 16:07:29 -55.737402 0.8891 BFGS: 230 16:07:29 -55.782397 0.8802 BFGS: 231 16:07:29 -55.826754 0.8726 BFGS: 232 16:07:29 -55.870668 0.8633 BFGS: 233 16:07:29 -55.914011 0.8536 BFGS: 234 16:07:30 -55.956820 0.8435 BFGS: 235 16:07:30 -55.999136 0.8332 BFGS: 236 16:07:30 -56.041004 0.8225 BFGS: 237 16:07:30 -56.082466 0.8116 BFGS: 238 16:07:30 -56.123565 0.8004 BFGS: 239 16:07:30 -56.164343 0.7890 BFGS: 240 16:07:30 -56.204955 0.7776 BFGS: 241 16:07:30 -56.245354 0.7672 BFGS: 242 16:07:30 -56.285491 0.7556 BFGS: 243 16:07:30 -56.325483 0.7437 BFGS: 244 16:07:30 -56.365365 0.7317 BFGS: 245 16:07:30 -56.405171 0.7196 BFGS: 246 16:07:30 -56.444934 0.7073 BFGS: 247 16:07:31 -56.484689 0.6949 BFGS: 248 16:07:31 -56.524465 0.6824 BFGS: 249 16:07:31 -56.564290 0.6699 BFGS: 250 16:07:31 -56.604188 0.6572 BFGS: 251 16:07:31 -56.644179 0.6445 BFGS: 252 16:07:31 -56.684284 0.6318 BFGS: 253 16:07:31 -56.724527 0.6191 BFGS: 254 16:07:31 -56.764928 0.6063 BFGS: 255 16:07:31 -56.805509 0.5936 BFGS: 256 16:07:31 -56.846304 0.5809 BFGS: 257 16:07:31 -56.887286 0.5683 BFGS: 258 16:07:31 -56.928503 0.5557 BFGS: 259 16:07:31 -56.969971 0.5431 BFGS: 260 16:07:31 -57.011698 0.5307 BFGS: 261 16:07:31 -57.053693 0.5183 BFGS: 262 16:07:32 -57.095968 0.5060 BFGS: 263 16:07:32 -57.138531 0.5114 BFGS: 264 16:07:32 -57.181396 0.5193 BFGS: 265 16:07:32 -57.224566 0.5270 BFGS: 266 16:07:32 -57.268046 0.5345 BFGS: 267 16:07:32 -57.311842 0.5417 BFGS: 268 16:07:32 -57.355961 0.5485 BFGS: 269 16:07:32 -57.400399 0.5549 BFGS: 270 16:07:32 -57.445162 0.5608 BFGS: 271 16:07:32 -57.490257 0.5660 BFGS: 272 16:07:32 -57.535696 0.5707 BFGS: 273 16:07:32 -57.581480 0.5745 BFGS: 274 16:07:32 -57.627618 0.5776 BFGS: 275 16:07:32 -57.674121 0.5797 BFGS: 276 16:07:32 -57.721000 0.5808 BFGS: 277 16:07:33 -57.768268 0.5808 BFGS: 278 16:07:33 -57.815943 0.5797 BFGS: 279 16:07:33 -57.864211 0.5772 BFGS: 280 16:07:33 -57.912792 0.5737 BFGS: 281 16:07:33 -57.961880 0.5687 BFGS: 282 16:07:33 -58.011509 0.5622 BFGS: 283 16:07:33 -58.061831 0.5542 BFGS: 284 16:07:33 -58.112426 0.5446 BFGS: 285 16:07:33 -58.163828 0.5332 BFGS: 286 16:07:33 -58.215438 0.5202 BFGS: 287 16:07:33 -58.266989 0.5072 BFGS: 288 16:07:33 -58.318171 0.4909 BFGS: 289 16:07:33 -58.369299 0.4731 BFGS: 290 16:07:33 -58.420432 0.4537 BFGS: 291 16:07:33 -58.471638 0.4329 BFGS: 292 16:07:34 -58.523004 0.4305 BFGS: 293 16:07:34 -58.574842 0.4339 BFGS: 294 16:07:34 -58.626778 0.4360 BFGS: 295 16:07:34 -58.678600 0.4371 BFGS: 296 16:07:34 -58.730377 0.4371 BFGS: 297 16:07:34 -58.782188 0.4358 BFGS: 298 16:07:34 -58.834099 0.4332 BFGS: 299 16:07:34 -58.886198 0.4289 BFGS: 300 16:07:34 -58.938737 0.4228 BFGS: 301 16:07:34 -58.990629 0.4149 BFGS: 302 16:07:34 -59.043192 0.4402 BFGS: 303 16:07:34 -59.096710 0.4704 BFGS: 304 16:07:34 -59.151782 0.5028 BFGS: 305 16:07:34 -59.209714 0.5390 BFGS: 306 16:07:35 -59.255693 0.5660 BFGS: 307 16:07:35 -59.292592 0.5819 BFGS: 308 16:07:35 -59.327559 0.5900 BFGS: 309 16:07:35 -59.363036 0.5925 BFGS: 310 16:07:35 -59.399914 0.5905 BFGS: 311 16:07:35 -59.438633 0.5848 BFGS: 312 16:07:35 -59.479278 0.5758 BFGS: 313 16:07:35 -59.521863 0.5661 BFGS: 314 16:07:35 -59.566648 0.5516 BFGS: 315 16:07:35 -59.613174 0.5346 BFGS: 316 16:07:35 -59.661365 0.5155 BFGS: 317 16:07:35 -59.711144 0.4940 BFGS: 318 16:07:35 -59.762463 0.4704 BFGS: 319 16:07:35 -59.811474 0.4467 BFGS: 320 16:07:35 -59.858163 0.4234 BFGS: 321 16:07:36 -59.903076 0.4280 BFGS: 322 16:07:36 -59.946669 0.4336 BFGS: 323 16:07:36 -59.989315 0.4369 BFGS: 324 16:07:36 -60.031313 0.4382 BFGS: 325 16:07:36 -60.072902 0.4378 BFGS: 326 16:07:36 -60.114266 0.4358 BFGS: 327 16:07:36 -60.155668 0.4349 BFGS: 328 16:07:36 -60.197028 0.4307 BFGS: 329 16:07:36 -60.238465 0.4255 BFGS: 330 16:07:36 -60.280056 0.4193 BFGS: 331 16:07:36 -60.321847 0.4124 BFGS: 332 16:07:36 -60.363852 0.4047 BFGS: 333 16:07:36 -60.406069 0.3963 BFGS: 334 16:07:36 -60.448481 0.3873 BFGS: 335 16:07:36 -60.491056 0.3851 BFGS: 336 16:07:37 -60.533772 0.3933 BFGS: 337 16:07:37 -60.576538 0.4008 BFGS: 338 16:07:37 -60.619274 0.4072 BFGS: 339 16:07:37 -60.661967 0.4127 BFGS: 340 16:07:37 -60.704687 0.4160 BFGS: 341 16:07:37 -60.746690 0.4196 BFGS: 342 16:07:37 -60.788484 0.4220 BFGS: 343 16:07:37 -60.829965 0.4241 BFGS: 344 16:07:37 -60.871181 0.4263 BFGS: 345 16:07:37 -60.911928 0.4252 BFGS: 346 16:07:37 -60.952063 0.4228 BFGS: 347 16:07:37 -60.991472 0.4189 BFGS: 348 16:07:37 -61.030049 0.4132 BFGS: 349 16:07:37 -61.067697 0.4057 BFGS: 350 16:07:37 -61.104343 0.3959 BFGS: 351 16:07:38 -61.139942 0.3836 BFGS: 352 16:07:38 -61.174529 0.3682 BFGS: 353 16:07:38 -61.208218 0.3489 BFGS: 354 16:07:38 -61.241133 0.3247 BFGS: 355 16:07:38 -61.269882 0.2972 BFGS: 356 16:07:38 -61.295633 0.2716 BFGS: 357 16:07:38 -61.320894 0.2714 BFGS: 358 16:07:38 -61.346764 0.2768 BFGS: 359 16:07:38 -61.373736 0.2870 BFGS: 360 16:07:38 -61.402008 0.3067 BFGS: 361 16:07:38 -61.431653 0.3221 BFGS: 362 16:07:38 -61.461898 0.3332 BFGS: 363 16:07:38 -61.492939 0.3402 BFGS: 364 16:07:38 -61.524538 0.3434 BFGS: 365 16:07:38 -61.556530 0.3431 BFGS: 366 16:07:39 -61.588814 0.3395 BFGS: 367 16:07:39 -61.621349 0.3326 BFGS: 368 16:07:39 -61.654142 0.3224 BFGS: 369 16:07:39 -61.687421 0.3085 BFGS: 370 16:07:39 -61.722631 0.3100 BFGS: 371 16:07:39 -61.758235 0.3162 BFGS: 372 16:07:39 -61.794706 0.3194 BFGS: 373 16:07:39 -61.833169 0.3171 BFGS: 374 16:07:39 -61.871896 0.3057 BFGS: 375 16:07:39 -61.902270 0.2770 BFGS: 376 16:07:39 -61.930692 0.2428 BFGS: 377 16:07:39 -61.982678 0.2668 BFGS: 378 16:07:39 -62.025088 0.2521 BFGS: 379 16:07:39 -62.056910 0.2811 BFGS: 380 16:07:40 -62.087443 0.3020 BFGS: 381 16:07:40 -62.120161 0.2925 BFGS: 382 16:07:40 -62.156315 0.2342 BFGS: 383 16:07:40 -62.184070 0.1787 BFGS: 384 16:07:40 -62.208358 0.1670 BFGS: 385 16:07:40 -62.227735 0.1629 BFGS: 386 16:07:40 -62.239800 0.1753 BFGS: 387 16:07:40 -62.246426 0.1775 BFGS: 388 16:07:40 -62.255972 0.1717 BFGS: 389 16:07:40 -62.269095 0.1546 BFGS: 390 16:07:40 -62.278843 0.1389 BFGS: 391 16:07:40 -62.286162 0.1276 BFGS: 392 16:07:40 -62.292795 0.1231 BFGS: 393 16:07:40 -62.299296 0.1308 BFGS: 394 16:07:40 -62.306024 0.1408 BFGS: 395 16:07:41 -62.313535 0.1419 BFGS: 396 16:07:41 -62.321924 0.1347 BFGS: 397 16:07:41 -62.331182 0.1202 BFGS: 398 16:07:41 -62.340996 0.1124 BFGS: 399 16:07:41 -62.350943 0.1154 BFGS: 400 16:07:41 -62.359522 0.1312 BFGS: 401 16:07:41 -62.366132 0.1301 BFGS: 402 16:07:41 -62.374374 0.1297 BFGS: 403 16:07:41 -62.381948 0.1150 BFGS: 404 16:07:41 -62.387862 0.0959 BFGS: 405 16:07:41 -62.393795 0.0843 BFGS: 406 16:07:41 -62.398573 0.0794 BFGS: 407 16:07:41 -62.402873 0.0951 BFGS: 408 16:07:41 -62.407078 0.1031 BFGS: 409 16:07:41 -62.411245 0.1053 BFGS: 410 16:07:42 -62.415441 0.1011 BFGS: 411 16:07:42 -62.419520 0.0905 BFGS: 412 16:07:42 -62.422468 0.0906 BFGS: 413 16:07:42 -62.426326 0.0858 BFGS: 414 16:07:42 -62.428977 0.0803 BFGS: 415 16:07:42 -62.431744 0.0734 BFGS: 416 16:07:42 -62.434987 0.0908 BFGS: 417 16:07:42 -62.438178 0.0983 BFGS: 418 16:07:42 -62.441272 0.0956 BFGS: 419 16:07:42 -62.444408 0.0869 BFGS: 420 16:07:42 -62.447706 0.0873 BFGS: 421 16:07:42 -62.451128 0.0881 BFGS: 422 16:07:42 -62.454756 0.0890 BFGS: 423 16:07:42 -62.458665 0.0908 BFGS: 424 16:07:42 -62.462966 0.1161 BFGS: 425 16:07:43 -62.467713 0.1398 BFGS: 426 16:07:43 -62.472879 0.1557 BFGS: 427 16:07:43 -62.478345 0.1613 BFGS: 428 16:07:43 -62.483885 0.1548 BFGS: 429 16:07:43 -62.489188 0.1354 BFGS: 430 16:07:43 -62.493857 0.1151 BFGS: 431 16:07:43 -62.497620 0.1118 BFGS: 432 16:07:43 -62.499647 0.1062 BFGS: 433 16:07:43 -62.503014 0.0932 BFGS: 434 16:07:43 -62.506878 0.0947 BFGS: 435 16:07:43 -62.511265 0.0959 BFGS: 436 16:07:43 -62.515106 0.1023 BFGS: 437 16:07:43 -62.518740 0.1007 BFGS: 438 16:07:43 -62.522361 0.0952 BFGS: 439 16:07:43 -62.525696 0.0909 BFGS: 440 16:07:44 -62.528745 0.0852 BFGS: 441 16:07:44 -62.531634 0.0749 BFGS: 442 16:07:44 -62.533644 0.0614 BFGS: 443 16:07:44 -62.535151 0.0515 BFGS: 444 16:07:44 -62.536808 0.0497 BFGS: 445 16:07:44 -62.537901 0.0612 BFGS: 446 16:07:44 -62.539214 0.0772 BFGS: 447 16:07:44 -62.540919 0.0745 BFGS: 448 16:07:44 -62.542830 0.0530 BFGS: 449 16:07:44 -62.544259 0.0429 BFGS: 450 16:07:44 -62.545390 0.0373 BFGS: 451 16:07:44 -62.546014 0.0315 BFGS: 452 16:07:44 -62.546673 0.0331 BFGS: 453 16:07:44 -62.547083 0.0321 BFGS: 454 16:07:44 -62.547376 0.0239 BFGS: 455 16:07:45 -62.547596 0.0203 BFGS: 456 16:07:45 -62.547788 0.0175 BFGS: 457 16:07:45 -62.547919 0.0162 BFGS: 458 16:07:45 -62.548001 0.0148 BFGS: 459 16:07:45 -62.548068 0.0127 BFGS: 460 16:07:45 -62.548141 0.0121 BFGS: 461 16:07:45 -62.548216 0.0135 BFGS: 462 16:07:45 -62.548281 0.0128 BFGS: 463 16:07:45 -62.548330 0.0089 BFGS: 464 16:07:45 -62.548363 0.0064 BFGS: 465 16:07:45 -62.548381 0.0049 BFGS: 466 16:07:45 -62.548389 0.0040 BFGS: 467 16:07:45 -62.548393 0.0032 BFGS: 468 16:07:45 -62.548397 0.0032 BFGS: 469 16:07:45 -62.548400 0.0031 BFGS: 470 16:07:46 -62.548403 0.0036 BFGS: 471 16:07:46 -62.548407 0.0042 BFGS: 472 16:07:46 -62.548412 0.0040 BFGS: 473 16:07:46 -62.548419 0.0040 BFGS: 474 16:07:46 -62.548426 0.0038 BFGS: 475 16:07:46 -62.548431 0.0035 BFGS: 476 16:07:46 -62.548434 0.0031 BFGS: 477 16:07:46 -62.548437 0.0025 BFGS: 478 16:07:46 -62.548440 0.0034 BFGS: 479 16:07:46 -62.548443 0.0035 BFGS: 480 16:07:46 -62.548447 0.0024 BFGS: 481 16:07:46 -62.548449 0.0019 BFGS: 482 16:07:46 -62.548450 0.0015 BFGS: 483 16:07:46 -62.548451 0.0011 BFGS: 484 16:07:47 -62.548451 0.0011 BFGS: 485 16:07:47 -62.548452 0.0009 BFGS: 486 16:07:47 -62.548452 0.0011 BFGS: 487 16:07:47 -62.548453 0.0011 BFGS: 488 16:07:47 -62.548453 0.0008 BFGS: 489 16:07:47 -62.548453 0.0004 BFGS: 490 16:07:47 -62.548453 0.0003 BFGS: 491 16:07:47 -62.548454 0.0002 BFGS: 492 16:07:47 -62.548454 0.0001 BFGS: 493 16:07:47 -62.548454 0.0001 BFGS: 494 16:07:47 -62.548454 0.0001 BFGS: 495 16:07:47 -62.548454 0.0001 BFGS: 496 16:07:47 -62.548454 0.0001 BFGS: 497 16:07:47 -62.548454 0.0001 BFGS: 498 16:07:47 -62.548454 0.0001 BFGS: 499 16:07:48 -62.548454 0.0000 BFGS: 500 16:07:48 -62.548454 0.0000 BFGS: 501 16:07:48 -62.548454 0.0000 BFGS: 502 16:07:48 -62.548454 0.0000 BFGS: 503 16:07:48 -62.548454 0.0000 BFGS: 504 16:07:48 -62.548454 0.0000 BFGS: 505 16:07:48 -62.548454 0.0000 BFGS: 506 16:07:48 -62.548454 0.0000 BFGS: 507 16:07:48 -62.548454 0.0000 Minimization converged after 507 steps. Maximum force component: 2.6823700781576252e-09 eV/Angstrom Maximum stress component: 1.770635817388112e-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([[8.237997326679379, -7.944847564269796e-17, 2.28518964408428], [-9.7411409811733e-17, 14.906540596372771, 1.6686743687779456e-17], [6.788680177520148, -1.4550595250487405e-17, 16.28684248722256]]) forces = [[-8.20865778e-10 -1.86381009e-09 -1.91709819e-09] [ 8.20865778e-10 -1.86381009e-09 1.91709819e-09] [ 8.20865778e-10 1.86381009e-09 1.91709819e-09] [-8.20865778e-10 1.86381009e-09 -1.91709819e-09] [-2.21042842e-10 -2.60812663e-10 -7.17970886e-11] [ 2.21042842e-10 -2.60812663e-10 7.17970886e-11] [ 2.21042842e-10 2.60812663e-10 7.17970886e-11] [-2.21042842e-10 2.60812663e-10 -7.17970886e-11] [-1.26223431e-10 -3.89799408e-10 2.05308653e-10] [ 1.26223431e-10 -3.89799408e-10 -2.05308653e-10] [ 1.26223431e-10 3.89799408e-10 -2.05308653e-10] [-1.26223431e-10 3.89799408e-10 2.05308653e-10] [ 1.02689205e-10 -7.79760681e-10 -1.44379129e-09] [-1.02689205e-10 -7.79760681e-10 1.44379129e-09] [-1.02689205e-10 7.79760681e-10 1.44379129e-09] [ 1.02689205e-10 7.79760681e-10 -1.44379129e-09] [-5.76544062e-10 -1.08589640e-09 2.16931902e-10] [ 5.76544062e-10 -1.08589640e-09 -2.16931902e-10] [ 5.76544062e-10 1.08589640e-09 -2.16931902e-10] [-5.76544062e-10 1.08589640e-09 2.16931902e-10] [-3.72720456e-10 9.97858005e-10 2.97423316e-10] [ 3.72720456e-10 9.97858005e-10 -2.97423316e-10] [ 3.72720456e-10 -9.97858005e-10 -2.97423316e-10] [-3.72720456e-10 -9.97858005e-10 2.97423316e-10] [-7.75875933e-11 7.97160718e-10 -5.68094419e-10] [ 7.75875933e-11 7.97160718e-10 5.68094419e-10] [ 7.75875933e-11 -7.97160718e-10 5.68094419e-10] [-7.75875933e-11 -7.97160718e-10 -5.68094419e-10] [-9.05641599e-10 -2.68237008e-09 -2.17608471e-09] [ 9.05641599e-10 -2.68237008e-09 2.17608471e-09] [ 9.05641599e-10 2.68237008e-09 2.17608471e-09] [-9.05641599e-10 2.68237008e-09 -2.17608471e-09]] stress = [ 9.93750425e-12 1.77063582e-11 1.32841051e-12 3.76203293e-27 -5.20345120e-12 5.86663150e-28] energy per atom = -1.9546391734233424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0