element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 16:21:36 -9.376763 0.774960 BFGS: 1 16:21:37 -9.406910 0.766827 BFGS: 2 16:21:37 -9.491784 0.718538 BFGS: 3 16:21:37 -9.570448 0.671351 BFGS: 4 16:21:37 -9.643180 0.625342 BFGS: 5 16:21:38 -9.710251 0.580567 BFGS: 6 16:21:38 -9.771922 0.537065 BFGS: 7 16:21:38 -9.828448 0.494863 BFGS: 8 16:21:39 -9.880077 0.453973 BFGS: 9 16:21:39 -9.927055 0.414401 BFGS: 10 16:21:39 -9.969620 0.376142 BFGS: 11 16:21:40 -10.008011 0.339190 BFGS: 12 16:21:40 -10.042467 0.303541 BFGS: 13 16:21:40 -10.073230 0.269194 BFGS: 14 16:21:41 -10.100550 0.236156 BFGS: 15 16:21:41 -10.124698 0.204450 BFGS: 16 16:21:41 -10.145972 0.174115 BFGS: 17 16:21:41 -10.164736 0.145236 BFGS: 18 16:21:42 -10.181479 0.124656 BFGS: 19 16:21:42 -10.196989 0.121585 BFGS: 20 16:21:42 -10.212615 0.136777 BFGS: 21 16:21:43 -10.230148 0.148564 BFGS: 22 16:21:43 -10.250752 0.152620 BFGS: 23 16:21:43 -10.275390 0.143282 BFGS: 24 16:21:43 -10.300203 0.107476 BFGS: 25 16:21:44 -10.316778 0.090940 BFGS: 26 16:21:44 -10.332910 0.109539 BFGS: 27 16:21:44 -10.348516 0.121977 BFGS: 28 16:21:45 -10.366092 0.143208 BFGS: 29 16:21:45 -10.386590 0.157609 BFGS: 30 16:21:45 -10.409862 0.161419 BFGS: 31 16:21:45 -10.434715 0.155895 BFGS: 32 16:21:46 -10.458093 0.147202 BFGS: 33 16:21:46 -10.480869 0.137790 BFGS: 34 16:21:46 -10.503320 0.128162 BFGS: 35 16:21:46 -10.525548 0.118621 BFGS: 36 16:21:47 -10.547607 0.109358 BFGS: 37 16:21:47 -10.569535 0.100502 BFGS: 38 16:21:47 -10.591362 0.092150 BFGS: 39 16:21:48 -10.613120 0.084375 BFGS: 40 16:21:48 -10.634841 0.077239 BFGS: 41 16:21:48 -10.656560 0.070788 BFGS: 42 16:21:48 -10.678310 0.065060 BFGS: 43 16:21:49 -10.700128 0.060083 BFGS: 44 16:21:49 -10.722050 0.055871 BFGS: 45 16:21:49 -10.744113 0.052429 BFGS: 46 16:21:49 -10.766352 0.049749 BFGS: 47 16:21:50 -10.788803 0.047810 BFGS: 48 16:21:50 -10.811498 0.046583 BFGS: 49 16:21:50 -10.834468 0.046025 BFGS: 50 16:21:51 -10.857741 0.046066 BFGS: 51 16:21:51 -10.881352 0.046558 BFGS: 52 16:21:51 -10.905328 0.047493 BFGS: 53 16:21:51 -10.929690 0.048881 BFGS: 54 16:21:52 -10.954451 0.050717 BFGS: 55 16:21:52 -10.979618 0.052972 BFGS: 56 16:21:52 -11.005194 0.055595 BFGS: 57 16:21:53 -11.031174 0.058524 BFGS: 58 16:21:53 -11.057548 0.061684 BFGS: 59 16:21:53 -11.084302 0.064995 BFGS: 60 16:21:53 -11.111415 0.068377 BFGS: 61 16:21:54 -11.138859 0.071747 BFGS: 62 16:21:54 -11.166602 0.075025 BFGS: 63 16:21:54 -11.194604 0.078129 BFGS: 64 16:21:54 -11.222819 0.080980 BFGS: 65 16:21:55 -11.251191 0.083497 BFGS: 66 16:21:55 -11.279657 0.085598 BFGS: 67 16:21:55 -11.308143 0.087195 BFGS: 68 16:21:55 -11.336565 0.088196 BFGS: 69 16:21:55 -11.390282 2.128931 BFGS: 70 16:21:56 -9.707755 28.393538 BFGS: 71 16:21:56 -11.451475 3.044447 BFGS: 72 16:21:56 -11.502048 4.396890 BFGS: 73 16:21:56 -11.637398 6.045352 BFGS: 74 16:21:57 -11.616646 17.121852 BFGS: 75 16:21:57 -11.691177 0.444493 BFGS: 76 16:21:57 -11.705670 0.846940 BFGS: 77 16:21:57 -11.714942 0.575685 BFGS: 78 16:21:57 -11.720659 0.037117 BFGS: 79 16:21:58 -11.723828 0.671229 BFGS: 80 16:21:58 -11.722579 2.213442 BFGS: 81 16:21:58 -11.724213 3.611912 BFGS: 82 16:21:58 -11.728821 2.734728 BFGS: 83 16:21:59 -11.732892 1.060006 BFGS: 84 16:21:59 -11.734128 2.384015 BFGS: 85 16:21:59 -11.734860 2.918413 BFGS: 86 16:21:59 -11.666751 0.596159 BFGS: 87 16:22:00 -11.692382 0.905508 BFGS: 88 16:22:00 -11.720728 1.416118 BFGS: 89 16:22:00 -11.738668 0.807949 BFGS: 90 16:22:01 -11.742018 0.401995 BFGS: 91 16:22:01 -11.745653 0.859691 BFGS: 92 16:22:01 -11.743823 0.338233 BFGS: 93 16:22:02 -11.752067 0.094602 BFGS: 94 16:22:02 -11.752964 0.799443 BFGS: 95 16:22:02 -11.753446 1.092176 BFGS: 96 16:22:03 -11.759513 0.567871 BFGS: 97 16:22:03 -11.766856 0.337400 BFGS: 98 16:22:03 -11.770103 0.261385 BFGS: 99 16:22:04 -11.767831 0.274347 BFGS: 100 16:22:04 -11.761768 0.336787 BFGS: 101 16:22:04 -11.754188 0.400591 BFGS: 102 16:22:05 -11.744482 0.467756 BFGS: 103 16:22:05 -11.732458 0.536820 BFGS: 104 16:22:05 -11.717385 0.607497 BFGS: 105 16:22:06 -11.695110 0.689934 BFGS: 106 16:22:06 -11.666225 0.782008 BFGS: 107 16:22:06 -11.631921 0.878307 BFGS: 108 16:22:07 -11.594974 0.965744 BFGS: 109 16:22:07 -11.560408 1.019903 BFGS: 110 16:22:07 -11.534968 1.023862 BFGS: 111 16:22:07 -11.522787 1.078175 BFGS: 112 16:22:08 -11.517838 1.062483 BFGS: 113 16:22:08 -11.535585 0.861669 BFGS: 114 16:22:08 -11.584278 0.776108 BFGS: 115 16:22:09 -11.588199 0.733408 BFGS: 116 16:22:09 -11.662416 0.623714 BFGS: 117 16:22:09 -11.724090 0.539079 BFGS: 118 16:22:09 -11.778098 0.483259 BFGS: 119 16:22:10 -11.827332 0.482510 BFGS: 120 16:22:10 -11.870095 0.458392 BFGS: 121 16:22:10 -11.899190 0.436804 BFGS: 122 16:22:10 -11.912033 0.439501 BFGS: 123 16:22:11 -11.922712 0.453097 BFGS: 124 16:22:11 -11.939251 0.464806 BFGS: 125 16:22:11 -11.956653 0.478399 BFGS: 126 16:22:11 -11.971465 0.493926 BFGS: 127 16:22:12 -11.980773 0.513229 BFGS: 128 16:22:12 -11.982667 0.538012 BFGS: 129 16:22:12 -11.982570 0.552247 BFGS: 130 16:22:12 -11.981636 0.573837 BFGS: 131 16:22:13 -11.979618 0.577584 BFGS: 132 16:22:13 -11.975918 0.613930 BFGS: 133 16:22:13 -11.971121 0.634060 BFGS: 134 16:22:13 -11.972051 0.595387 BFGS: 135 16:22:14 -11.968665 0.624708 BFGS: 136 16:22:14 -11.975719 0.640686 BFGS: 137 16:22:14 -11.978026 0.591319 BFGS: 138 16:22:15 -11.976999 0.646448 BFGS: 139 16:22:15 -11.975974 0.652496 BFGS: 140 16:22:15 -11.988405 0.572697 BFGS: 141 16:22:15 -11.993827 0.599150 BFGS: 142 16:22:16 -11.995687 0.602426 BFGS: 143 16:22:16 -11.995986 0.588588 BFGS: 144 16:22:16 -11.995949 0.612119 BFGS: 145 16:22:16 -11.995983 0.618511 BFGS: 146 16:22:17 -11.974820 0.583951 BFGS: 147 16:22:17 -11.991804 0.640189 BFGS: 148 16:22:17 -11.998517 0.617105 BFGS: 149 16:22:18 -11.999755 0.612856 BFGS: 150 16:22:18 -12.000630 0.609005 BFGS: 151 16:22:18 -12.000988 0.616419 BFGS: 152 16:22:18 -12.003472 0.621338 BFGS: 153 16:22:19 -12.024050 0.594733 BFGS: 154 16:22:19 -12.038838 0.569969 BFGS: 155 16:22:19 -12.052545 0.560328 BFGS: 156 16:22:20 -12.067708 0.620116 BFGS: 157 16:22:20 -12.084887 0.655228 BFGS: 158 16:22:20 -12.104522 0.670813 BFGS: 159 16:22:20 -12.126521 0.670693 BFGS: 160 16:22:21 -12.150570 0.657441 BFGS: 161 16:22:21 -12.176235 0.632858 BFGS: 162 16:22:21 -12.202974 0.598469 BFGS: 163 16:22:21 -12.230135 0.555935 BFGS: 164 16:22:22 -12.256980 0.507321 BFGS: 165 16:22:22 -12.282778 0.455109 BFGS: 166 16:22:22 -12.306924 0.401900 BFGS: 167 16:22:22 -12.329035 0.349916 BFGS: 168 16:22:23 -12.348957 0.300590 BFGS: 169 16:22:23 -12.366702 0.254457 BFGS: 170 16:22:23 -12.382359 0.211318 BFGS: 171 16:22:23 -12.396020 0.193303 BFGS: 172 16:22:24 -12.407741 0.196389 BFGS: 173 16:22:24 -12.417520 0.200638 BFGS: 174 16:22:24 -12.425284 0.206246 BFGS: 175 16:22:24 -12.430877 0.213511 BFGS: 176 16:22:25 -12.434022 0.222980 BFGS: 177 16:22:25 -12.434767 0.233375 BFGS: 178 16:22:25 -12.434208 0.246687 BFGS: 179 16:22:25 -12.433010 0.258808 BFGS: 180 16:22:26 -12.430742 0.271860 BFGS: 181 16:22:26 -12.430438 0.275784 BFGS: 182 16:22:26 -12.420540 0.241277 BFGS: 183 16:22:27 -12.433314 0.269964 BFGS: 184 16:22:27 -12.433572 0.271842 BFGS: 185 16:22:27 -12.430729 0.248422 BFGS: 186 16:22:27 -12.436293 0.274126 BFGS: 187 16:22:28 -12.436770 0.279786 BFGS: 188 16:22:28 -12.438835 0.272780 BFGS: 189 16:22:28 -12.438342 0.285287 BFGS: 190 16:22:28 -12.436891 0.300851 BFGS: 191 16:22:29 -12.434328 0.315887 BFGS: 192 16:22:29 -12.430882 0.329592 BFGS: 193 16:22:29 -12.427891 0.319789 BFGS: 194 16:22:30 -12.422559 0.363759 BFGS: 195 16:22:30 -12.420938 0.414420 BFGS: 196 16:22:30 -12.417444 0.448498 BFGS: 197 16:22:31 -12.412754 0.467995 BFGS: 198 16:22:31 -12.407382 0.477567 BFGS: 199 16:22:31 -12.401745 0.466129 BFGS: 200 16:22:32 -12.396054 0.435559 BFGS: 201 16:22:32 -12.388886 0.487832 BFGS: 202 16:22:32 -12.387596 0.475742 BFGS: 203 16:22:32 -12.392056 0.394294 BFGS: 204 16:22:33 -12.389909 0.385778 BFGS: 205 16:22:33 -12.387285 0.374777 BFGS: 206 16:22:33 -12.383589 0.403364 BFGS: 207 16:22:34 -12.379439 0.429791 BFGS: 208 16:22:34 -12.386901 0.445110 BFGS: 209 16:22:34 -12.420806 0.387761 BFGS: 210 16:22:35 -12.447110 0.289801 BFGS: 211 16:22:35 -12.463644 0.199422 BFGS: 212 16:22:35 -12.466615 0.115130 BFGS: 213 16:22:35 -12.464395 0.154325 BFGS: 214 16:22:36 -12.461837 0.199200 BFGS: 215 16:22:36 -12.460392 0.147826 BFGS: 216 16:22:36 -12.457194 0.224399 BFGS: 217 16:22:37 -12.453040 0.296303 BFGS: 218 16:22:37 -12.448957 0.363642 BFGS: 219 16:22:37 -12.453330 0.310688 BFGS: 220 16:22:37 -12.455854 0.243647 BFGS: 221 16:22:38 -12.456259 0.204863 BFGS: 222 16:22:38 -12.454280 0.203311 BFGS: 223 16:22:38 -12.450690 0.229581 BFGS: 224 16:22:39 -12.447902 0.259741 BFGS: 225 16:22:39 -12.448026 0.299135 BFGS: 226 16:22:39 -12.445198 0.296993 BFGS: 227 16:22:39 -12.442052 0.309750 BFGS: 228 16:22:40 -12.425018 0.349229 BFGS: 229 16:22:40 -12.442681 0.207264 BFGS: 230 16:22:40 -12.442930 0.199295 BFGS: 231 16:22:40 -12.446007 0.117992 BFGS: 232 16:22:41 -12.445353 0.121104 BFGS: 233 16:22:41 -12.443419 0.134841 BFGS: 234 16:22:41 -12.441354 0.144390 BFGS: 235 16:22:42 -12.438228 0.129076 BFGS: 236 16:22:42 -12.434848 0.191678 BFGS: 237 16:22:42 -12.435524 0.136126 BFGS: 238 16:22:42 -12.433179 0.151447 BFGS: 239 16:22:43 -12.430612 0.163435 BFGS: 240 16:22:43 -12.429073 0.149316 BFGS: 241 16:22:43 -12.426962 0.102981 BFGS: 242 16:22:44 -12.424203 0.160231 BFGS: 243 16:22:44 -12.421757 0.162157 BFGS: 244 16:22:44 -12.387972 0.492016 BFGS: 245 16:22:45 -12.417299 0.155601 BFGS: 246 16:22:45 -12.415388 0.136377 BFGS: 247 16:22:45 -12.413036 0.116137 BFGS: 248 16:22:45 -12.409968 0.143140 BFGS: 249 16:22:46 -12.408150 0.185007 BFGS: 250 16:22:46 -12.404264 0.221109 BFGS: 251 16:22:46 -12.399208 0.263372 BFGS: 252 16:22:47 -12.393891 0.265617 BFGS: 253 16:22:47 -12.387674 0.381326 BFGS: 254 16:22:47 -12.381986 0.487015 BFGS: 255 16:22:48 -12.381303 0.493607 BFGS: 256 16:22:48 -12.377819 0.422347 BFGS: 257 16:22:48 -12.371441 0.424973 BFGS: 258 16:22:48 -12.364292 0.379358 BFGS: 259 16:22:49 -12.355809 0.555977 BFGS: 260 16:22:49 -12.347273 0.620085 BFGS: 261 16:22:49 -12.340761 0.477784 BFGS: 262 16:22:49 -12.331722 0.603926 BFGS: 263 16:22:50 -12.321510 0.719020 BFGS: 264 16:22:50 -12.316690 0.731343 BFGS: 265 16:22:50 -12.298849 0.610944 BFGS: 266 16:22:51 -12.325605 0.146361 BFGS: 267 16:22:51 -12.320600 0.262741 BFGS: 268 16:22:51 -12.315111 0.321990 BFGS: 269 16:22:52 -12.310345 0.335516 BFGS: 270 16:22:52 -12.270367 0.680782 BFGS: 271 16:22:52 -12.302486 0.264771 BFGS: 272 16:22:52 -12.298174 0.237880 BFGS: 273 16:22:53 -12.293362 0.186733 BFGS: 274 16:22:53 -12.288104 0.304314 BFGS: 275 16:22:53 -12.283322 0.312141 BFGS: 276 16:22:54 -12.218900 0.844600 BFGS: 277 16:22:54 -12.274569 0.272369 BFGS: 278 16:22:54 -12.270226 0.232791 BFGS: 279 16:22:54 -12.265673 0.174313 BFGS: 280 16:22:55 -12.260402 0.275307 BFGS: 281 16:22:55 -12.254662 0.350204 BFGS: 282 16:22:55 -12.249334 0.397968 BFGS: 283 16:22:56 -12.249855 0.197997 BFGS: 284 16:22:56 -12.247120 0.172003 BFGS: 285 16:22:56 -12.242359 0.490343 BFGS: 286 16:22:57 -12.244918 0.207336 BFGS: 287 16:22:57 -12.244091 0.157687 BFGS: 288 16:22:57 -12.258702 0.239073 BFGS: 289 16:22:57 -12.268240 0.420104 BFGS: 290 16:22:58 -12.234278 0.636273 BFGS: 291 16:22:58 -12.271685 0.142337 BFGS: 292 16:22:58 -12.273558 0.239115 BFGS: 293 16:22:59 -12.279879 0.204960 BFGS: 294 16:22:59 -12.283084 0.183283 BFGS: 295 16:22:59 -12.279978 0.186743 BFGS: 296 16:22:59 -12.276320 0.224285 BFGS: 297 16:23:00 -12.272338 0.238797 BFGS: 298 16:23:00 -12.269882 0.134677 BFGS: 299 16:23:00 -12.266535 0.208284 BFGS: 300 16:23:00 -12.262776 0.220618 BFGS: 301 16:23:01 -12.258335 0.180731 BFGS: 302 16:23:01 -12.255920 0.220082 BFGS: 303 16:23:01 -12.252490 0.219093 BFGS: 304 16:23:01 -12.226504 0.626442 BFGS: 305 16:23:02 -12.245315 0.225602 BFGS: 306 16:23:02 -12.242261 0.204164 BFGS: 307 16:23:02 -12.238864 0.180165 BFGS: 308 16:23:02 -12.234888 0.216568 BFGS: 309 16:23:03 -12.230689 0.257039 BFGS: 310 16:23:03 -12.224491 0.406218 BFGS: 311 16:23:03 -12.223960 0.400014 BFGS: 312 16:23:03 -12.216916 0.508666 BFGS: 313 16:23:04 -12.212529 0.549465 BFGS: 314 16:23:04 -12.209771 0.268645 BFGS: 315 16:23:04 -12.206802 0.437448 BFGS: 316 16:23:04 -12.202305 0.508296 BFGS: 317 16:23:05 -12.203333 0.344925 BFGS: 318 16:23:05 -12.200963 0.335363 BFGS: 319 16:23:05 -12.199355 0.162461 BFGS: 320 16:23:05 -12.196348 0.258454 BFGS: 321 16:23:06 -12.192262 0.278592 BFGS: 322 16:23:06 -12.184476 0.214094 BFGS: 323 16:23:06 -12.182718 0.335715 BFGS: 324 16:23:06 -12.179887 0.294497 BFGS: 325 16:23:07 -12.175852 0.290471 BFGS: 326 16:23:07 -12.171691 0.268180 BFGS: 327 16:23:07 -12.166961 0.326563 BFGS: 328 16:23:07 -12.162161 0.352317 BFGS: 329 16:23:08 -12.158674 0.331780 BFGS: 330 16:23:08 -12.154845 0.266957 BFGS: 331 16:23:08 -12.150174 0.340395 BFGS: 332 16:23:08 -12.145596 0.358833 BFGS: 333 16:23:09 -12.142335 0.283013 BFGS: 334 16:23:09 -12.137746 0.341614 BFGS: 335 16:23:09 -12.132930 0.370217 BFGS: 336 16:23:10 -12.128914 0.367763 BFGS: 337 16:23:10 -12.096441 0.781202 BFGS: 338 16:23:10 -12.120883 0.355384 BFGS: 339 16:23:10 -12.117087 0.332280 BFGS: 340 16:23:11 -12.113047 0.304368 BFGS: 341 16:23:11 -12.108493 0.351894 BFGS: 342 16:23:11 -12.103414 0.394690 BFGS: 343 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16:29:55 -4.820895 1.022539 BFGS: 2108 16:29:56 -4.825469 1.038856 BFGS: 2109 16:29:56 -4.828910 1.055413 BFGS: 2110 16:29:56 -4.831180 1.072180 BFGS: 2111 16:29:56 -4.832242 1.089134 BFGS: 2112 16:29:56 -4.832328 1.095197 BFGS: 2113 16:29:57 -4.832337 1.095407 BFGS: 2114 16:29:57 -4.832955 1.105265 BFGS: 2115 16:29:57 -4.833944 1.114664 BFGS: 2116 16:29:57 -4.836880 1.131569 BFGS: 2117 16:29:58 -4.842173 1.148574 BFGS: 2118 16:29:58 -4.850769 1.160967 BFGS: 2119 16:29:58 -4.857565 1.150264 BFGS: 2120 16:29:58 -4.859785 1.134106 BFGS: 2121 16:29:58 -4.860441 1.119028 BFGS: 2122 16:29:58 -4.860449 1.117794 BFGS: 2123 16:29:59 -4.860451 1.117437 BFGS: 2124 16:29:59 -4.860454 1.116819 BFGS: 2125 16:29:59 -4.860457 1.116546 BFGS: 2126 16:29:59 -4.860470 1.115665 BFGS: 2127 16:29:59 -4.860497 1.114512 BFGS: 2128 16:30:00 -4.860574 1.112480 BFGS: 2129 16:30:00 -4.860770 1.109295 BFGS: 2130 16:30:00 -4.861288 1.104076 BFGS: 2131 16:30:00 -4.862628 1.095642 BFGS: 2132 16:30:01 -4.866101 1.081861 BFGS: 2133 16:30:01 -4.872864 1.065830 BFGS: 2134 16:30:01 -4.883362 1.050678 BFGS: 2135 16:30:01 -4.898248 1.036581 BFGS: 2136 16:30:01 -4.915988 1.024859 BFGS: 2137 16:30:02 -4.936049 1.015220 BFGS: 2138 16:30:02 -4.958066 1.007312 BFGS: 2139 16:30:02 -4.981713 1.000850 BFGS: 2140 16:30:02 -5.006692 0.996557 BFGS: 2141 16:30:03 -5.032802 0.997011 BFGS: 2142 16:30:03 -5.060296 1.003299 BFGS: 2143 16:30:03 -5.089561 1.014841 BFGS: 2144 16:30:03 -5.120843 1.030269 BFGS: 2145 16:30:03 -5.154164 1.048232 BFGS: 2146 16:30:04 -5.189383 1.067739 BFGS: 2147 16:30:04 -5.226282 1.088161 BFGS: 2148 16:30:04 -5.264634 1.109122 BFGS: 2149 16:30:04 -5.304234 1.130392 BFGS: 2150 16:30:05 -5.344903 1.151854 BFGS: 2151 16:30:05 -5.386488 1.173676 BFGS: 2152 16:30:05 -5.428843 1.196225 BFGS: 2153 16:30:05 -5.471862 1.219628 BFGS: 2154 16:30:05 -5.515475 1.243736 BFGS: 2155 16:30:06 -5.559633 1.268350 BFGS: 2156 16:30:06 -5.604291 1.293299 BFGS: 2157 16:30:06 -5.649406 1.318454 BFGS: 2158 16:30:06 -5.694935 1.343726 BFGS: 2159 16:30:06 -5.740837 1.369055 BFGS: 2160 16:30:07 -5.787069 1.394406 BFGS: 2161 16:30:07 -5.833591 1.419761 BFGS: 2162 16:30:07 -5.880361 1.445115 BFGS: 2163 16:30:07 -5.927339 1.470479 BFGS: 2164 16:30:08 -5.974484 1.495867 BFGS: 2165 16:30:08 -6.021756 1.521305 BFGS: 2166 16:30:08 -6.069116 1.546823 BFGS: 2167 16:30:08 -6.116525 1.572461 BFGS: 2168 16:30:08 -6.163946 1.598257 BFGS: 2169 16:30:09 -6.211341 1.624269 BFGS: 2170 16:30:09 -6.258678 1.650531 BFGS: 2171 16:30:09 -6.305916 1.677144 BFGS: 2172 16:30:09 -6.353039 1.704075 BFGS: 2173 16:30:09 -6.399980 1.731618 BFGS: 2174 16:30:10 -6.446793 1.759296 BFGS: 2175 16:30:10 -6.493248 1.788503 BFGS: 2176 16:30:10 -6.539745 1.816097 BFGS: 2177 16:30:10 -6.585269 1.848555 BFGS: 2178 16:30:11 -6.631085 1.876746 BFGS: 2179 16:30:11 -6.676031 1.909083 BFGS: 2180 16:30:11 -6.720863 1.940516 BFGS: 2181 16:30:11 -6.765225 1.973434 BFGS: 2182 16:30:11 -6.809010 2.006382 BFGS: 2183 16:30:12 -6.851934 2.039565 BFGS: 2184 16:30:12 -6.893905 2.072310 BFGS: 2185 16:30:12 -6.934807 2.104351 BFGS: 2186 16:30:12 -6.974470 2.135079 BFGS: 2187 16:30:12 -7.012677 2.164004 BFGS: 2188 16:30:13 -7.049142 2.190608 BFGS: 2189 16:30:13 -7.083525 2.214483 BFGS: 2190 16:30:13 -7.115431 2.235470 BFGS: 2191 16:30:13 -7.144430 2.253460 BFGS: 2192 16:30:13 -7.170073 2.268915 BFGS: 2193 16:30:14 -7.191920 2.281802 BFGS: 2194 16:30:14 -7.209534 2.293687 BFGS: 2195 16:30:14 -7.222505 2.302680 BFGS: 2196 16:30:14 -7.230380 2.316557 BFGS: 2197 16:30:15 -7.232382 2.307019 BFGS: 2198 16:30:15 -7.232212 2.337945 BFGS: 2199 16:30:15 -7.232818 2.317931 BFGS: 2200 16:30:15 -7.232852 2.315511 BFGS: 2201 16:30:16 -7.232930 2.305363 BFGS: 2202 16:30:16 -7.232931 2.305407 BFGS: 2203 16:30:16 -7.232931 2.305440 BFGS: 2204 16:30:16 -7.232931 2.305522 BFGS: 2205 16:30:16 -7.232931 2.305570 BFGS: 2206 16:30:17 -7.232931 2.305702 BFGS: 2207 16:30:17 -7.232932 2.305881 BFGS: 2208 16:30:17 -7.232935 2.306192 BFGS: 2209 16:30:17 -7.232941 2.306681 BFGS: 2210 16:30:18 -7.232957 2.307480 BFGS: 2211 16:30:18 -7.233000 2.308764 BFGS: 2212 16:30:18 -7.233113 2.310835 BFGS: 2213 16:30:18 -7.233407 2.314152 BFGS: 2214 16:30:19 -7.234178 2.319418 BFGS: 2215 16:30:19 -7.236191 2.327572 BFGS: 2216 16:30:19 -7.241431 2.339418 BFGS: 2217 16:30:19 -7.254941 2.353513 BFGS: 2218 16:30:19 -7.275726 2.357495 BFGS: 2219 16:30:19 -7.303091 2.352099 BFGS: 2220 16:30:20 -7.336627 2.339945 BFGS: 2221 16:30:20 -7.375385 2.323834 BFGS: 2222 16:30:20 -7.417906 2.305895 BFGS: 2223 16:30:20 -7.462677 2.286229 BFGS: 2224 16:30:21 -7.508084 2.265410 BFGS: 2225 16:30:21 -7.553280 2.243924 BFGS: 2226 16:30:21 -7.598370 2.221770 BFGS: 2227 16:30:21 -7.643499 2.198646 BFGS: 2228 16:30:22 -7.688630 2.174284 BFGS: 2229 16:30:22 -7.733581 2.148456 BFGS: 2230 16:30:22 -7.778074 2.121025 BFGS: 2231 16:30:22 -7.821807 2.091918 BFGS: 2232 16:30:23 -7.864497 2.061076 BFGS: 2233 16:30:23 -7.905877 2.028501 BFGS: 2234 16:30:23 -7.945717 1.994241 BFGS: 2235 16:30:23 -7.983826 1.958304 BFGS: 2236 16:30:23 -8.020037 1.920656 BFGS: 2237 16:30:23 -8.053929 1.881550 BFGS: 2238 16:30:24 -8.084573 1.841908 BFGS: 2239 16:30:24 -8.111765 1.801958 BFGS: 2240 16:30:24 -8.135264 1.761953 BFGS: 2241 16:30:24 -8.154997 1.722191 BFGS: 2242 16:30:24 -8.171078 1.683014 BFGS: 2243 16:30:25 -8.183723 1.644771 BFGS: 2244 16:30:25 -8.193212 1.607771 BFGS: 2245 16:30:25 -8.199846 1.572265 BFGS: 2246 16:30:25 -8.203945 1.538410 BFGS: 2247 16:30:26 -8.205835 1.506271 BFGS: 2248 16:30:26 -8.206064 1.490075 BFGS: 2249 16:30:26 -8.206064 1.489331 BFGS: 2250 16:30:26 -8.206065 1.488917 BFGS: 2251 16:30:26 -8.206065 1.489037 BFGS: 2252 16:30:27 -8.206065 1.489190 BFGS: 2253 16:30:27 -8.206065 1.489194 BFGS: 2254 16:30:27 -8.206065 1.489194 BFGS: 2255 16:30:27 -8.206065 1.489194 BFGS: 2256 16:30:27 -8.206065 1.489193 BFGS: 2257 16:30:28 -8.206065 1.489193 BFGS: 2258 16:30:28 -8.206065 1.489193 BFGS: 2259 16:30:28 -8.206065 1.489192 BFGS: 2260 16:30:28 -8.206065 1.489191 BFGS: 2261 16:30:28 -8.206065 1.489189 BFGS: 2262 16:30:29 -8.206065 1.489186 BFGS: 2263 16:30:29 -8.206065 1.489182 BFGS: 2264 16:30:29 -8.206065 1.489175 BFGS: 2265 16:30:29 -8.206065 1.489163 BFGS: 2266 16:30:29 -8.206065 1.489145 BFGS: 2267 16:30:30 -8.206066 1.489116 BFGS: 2268 16:30:30 -8.206068 1.489070 BFGS: 2269 16:30:30 -8.206073 1.489001 BFGS: 2270 16:30:30 -8.206086 1.488902 BFGS: 2271 16:30:30 -8.206120 1.488774 BFGS: 2272 16:30:31 -8.206209 1.488653 BFGS: 2273 16:30:31 -8.206442 1.488678 BFGS: 2274 16:30:31 -8.207053 1.489298 BFGS: 2275 16:30:31 -8.208655 1.491793 BFGS: 2276 16:30:31 -8.212853 1.499506 BFGS: 2277 16:30:32 -8.223614 1.519112 BFGS: 2278 16:30:32 -8.239040 1.537509 BFGS: 2279 16:30:32 -8.259759 1.550615 BFGS: 2280 16:30:32 -8.285314 1.557387 BFGS: 2281 16:30:33 -8.315035 1.557908 BFGS: 2282 16:30:33 -8.348326 1.552777 BFGS: 2283 16:30:33 -8.384672 1.542815 BFGS: 2284 16:30:33 -8.423640 1.528818 BFGS: 2285 16:30:33 -8.464881 1.511015 BFGS: 2286 16:30:34 -8.508046 1.489628 BFGS: 2287 16:30:34 -8.552693 1.465086 BFGS: 2288 16:30:34 -8.598492 1.437777 BFGS: 2289 16:30:34 -8.645259 1.407898 BFGS: 2290 16:30:34 -8.692861 1.375579 BFGS: 2291 16:30:35 -8.741182 1.340923 BFGS: 2292 16:30:35 -8.790123 1.304016 BFGS: 2293 16:30:35 -8.839606 1.264921 BFGS: 2294 16:30:35 -8.889585 1.223675 BFGS: 2295 16:30:36 -8.940057 1.180266 BFGS: 2296 16:30:36 -8.990948 1.134642 BFGS: 2297 16:30:36 -9.042136 1.086750 BFGS: 2298 16:30:36 -9.093503 1.036523 BFGS: 2299 16:30:37 -9.144886 0.983889 BFGS: 2300 16:30:37 -9.196114 0.928758 BFGS: 2301 16:30:37 -9.246965 0.871034 BFGS: 2302 16:30:37 -9.297194 0.810627 BFGS: 2303 16:30:38 -9.346541 0.747441 BFGS: 2304 16:30:38 -9.394707 0.681378 BFGS: 2305 16:30:38 -9.441362 0.612336 BFGS: 2306 16:30:38 -9.486061 0.540176 BFGS: 2307 16:30:39 -9.527796 0.465279 BFGS: 2308 16:30:39 -9.562850 0.395001 BFGS: 2309 16:30:39 -9.586118 0.344767 BFGS: 2310 16:30:39 -9.603158 0.308299 BFGS: 2311 16:30:40 -9.619914 0.275453 BFGS: 2312 16:30:40 -9.630341 0.255891 BFGS: 2313 16:30:40 -9.640259 0.234496 BFGS: 2314 16:30:40 -9.650157 0.209077 BFGS: 2315 16:30:41 -9.659937 0.179870 BFGS: 2316 16:30:41 -9.669237 0.147722 BFGS: 2317 16:30:41 -9.677703 0.112631 BFGS: 2318 16:30:41 -9.684866 0.073168 BFGS: 2319 16:30:42 -9.689419 0.021619 BFGS: 2320 16:30:42 -9.689745 0.015268 BFGS: 2321 16:30:42 -9.689897 0.015691 BFGS: 2322 16:30:42 -9.690134 0.012830 BFGS: 2323 16:30:42 -9.690274 0.007540 BFGS: 2324 16:30:43 -9.690341 0.003566 BFGS: 2325 16:30:43 -9.690354 0.001187 BFGS: 2326 16:30:43 -9.690356 0.000744 BFGS: 2327 16:30:43 -9.690357 0.000372 BFGS: 2328 16:30:44 -9.690357 0.000077 BFGS: 2329 16:30:44 -9.690357 0.000015 BFGS: 2330 16:30:44 -9.690357 0.000002 BFGS: 2331 16:30:44 -9.690357 0.000000 BFGS: 2332 16:30:45 -9.690357 0.000000 BFGS: 2333 16:30:45 -9.690357 0.000000 Minimization converged after 2333 steps. Maximum force component: 2.7193285034081424e-09 eV/Angstrom Maximum stress component: 8.417485599977559e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25275112 0.5 ] [0.25 0.74724888 0.5 ] [0.75 0.25275112 0.5 ] [0.75 0.74724888 0.5 ]] cellpar = Cell([[5.6092977730699936, -2.1039797024774764e-28, 0.0], [-8.311483013584586e-29, 5.358464037954041, 0.0], [0.0, 0.0, 4.224434036072462]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.21793494e-38 2.71932850e-09 -1.91522357e-09] [ 4.21793494e-38 -2.71932850e-09 -1.91522357e-09] [ 2.76559690e-31 2.71932850e-09 1.91522357e-09] [-2.76559690e-31 -2.71932850e-09 1.91522357e-09]] stress = [ 4.36275598e-11 8.41748560e-11 -6.58600402e-11 0.00000000e+00 0.00000000e+00 -5.14768484e-40] energy per atom = -1.6150594797951963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP6_51_ak, while relaxed is A_oP3_47_al. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.