element(s): ['Al', 'Li'] AFLOW prototype label: A4B9_mC26_12_2i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.709', '0.23922176', '0.96310332', '163.3866', '0.067282829', '0.21845726', '0.68113674', '0.066808465', '0.55456848', '0.6394269', '0.60616383', '0.83849363', '0.16484005', '0.47314522', '0.2159783', '0.67250295'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.06728283 0. 0.21845726] [0.68113674 0. 0.06680846] [0. 0. 0. ] [0.55456848 0. 0.6394269 ] [0.60616383 0. 0.83849363] [0.16484005 0. 0.47314522] [0.2159783 0. 0.67250295]] spacegroup = 12 cell = [[18.709, 0, 0], [0, 4.4756, 0], [-17.266522578758, 0, 5.1517713193862]] ========================================= Step Time Energy fmax BFGS: 0 22:32:55 -44.961044 1.280811 BFGS: 1 22:32:56 -45.118450 1.331398 BFGS: 2 22:32:56 -45.557622 1.411398 BFGS: 3 22:32:56 -46.001072 1.389961 BFGS: 4 22:32:56 -46.434172 1.297739 BFGS: 5 22:32:56 -46.853540 1.224309 BFGS: 6 22:32:57 -47.267175 1.223749 BFGS: 7 22:32:57 -47.681003 1.270625 BFGS: 8 22:32:57 -48.097992 1.350948 BFGS: 9 22:32:57 -48.514081 1.356025 BFGS: 10 22:32:57 -48.886954 0.965035 BFGS: 11 22:32:58 -49.139261 0.726681 BFGS: 12 22:32:58 -49.348174 0.721188 BFGS: 13 22:32:58 -49.650319 0.703003 BFGS: 14 22:32:58 -49.915775 0.674679 BFGS: 15 22:32:58 -50.142404 0.631734 BFGS: 16 22:32:59 -50.332377 0.576946 BFGS: 17 22:32:59 -50.490996 0.615781 BFGS: 18 22:32:59 -50.627400 0.718592 BFGS: 19 22:32:59 -50.755197 0.819288 BFGS: 20 22:32:59 -50.891228 0.904109 BFGS: 21 22:33:00 -51.050585 0.955986 BFGS: 22 22:33:00 -51.242258 0.954042 BFGS: 23 22:33:00 -51.471028 0.979222 BFGS: 24 22:33:00 -51.712103 0.997781 BFGS: 25 22:33:00 -51.952570 0.972050 BFGS: 26 22:33:01 -52.197973 0.895719 BFGS: 27 22:33:01 -52.447551 0.879086 BFGS: 28 22:33:01 -52.668286 0.887792 BFGS: 29 22:33:01 -52.860710 0.865704 BFGS: 30 22:33:02 -53.033902 0.852356 BFGS: 31 22:33:02 -53.197846 0.813431 BFGS: 32 22:33:02 -53.386426 0.805763 BFGS: 33 22:33:02 -53.617250 0.842056 BFGS: 34 22:33:02 -53.812702 0.798466 BFGS: 35 22:33:03 -54.003004 0.731699 BFGS: 36 22:33:03 -54.186953 0.628791 BFGS: 37 22:33:03 -54.344496 0.580498 BFGS: 38 22:33:03 -54.473642 0.531276 BFGS: 39 22:33:03 -54.575642 0.462499 BFGS: 40 22:33:04 -54.651323 0.373826 BFGS: 41 22:33:04 -54.710534 0.429350 BFGS: 42 22:33:04 -54.765256 0.447949 BFGS: 43 22:33:04 -54.794841 0.444139 BFGS: 44 22:33:04 -54.847893 0.341460 BFGS: 45 22:33:05 -54.939320 0.195654 BFGS: 46 22:33:05 -54.956841 0.183132 BFGS: 47 22:33:05 -54.961827 0.180075 BFGS: 48 22:33:05 -54.987266 0.156608 BFGS: 49 22:33:05 -54.994280 0.145698 BFGS: 50 22:33:05 -54.998131 0.138676 BFGS: 51 22:33:06 -55.000750 0.135269 BFGS: 52 22:33:06 -55.005850 0.133921 BFGS: 53 22:33:06 -55.014675 0.155334 BFGS: 54 22:33:06 -55.025581 0.145899 BFGS: 55 22:33:06 -55.036116 0.117676 BFGS: 56 22:33:07 -55.045627 0.095933 BFGS: 57 22:33:07 -55.053020 0.088064 BFGS: 58 22:33:07 -55.057547 0.080434 BFGS: 59 22:33:07 -55.059362 0.074774 BFGS: 60 22:33:07 -55.061134 0.069612 BFGS: 61 22:33:07 -55.064924 0.059513 BFGS: 62 22:33:08 -55.068068 0.047791 BFGS: 63 22:33:08 -55.069676 0.043103 BFGS: 64 22:33:08 -55.070256 0.042956 BFGS: 65 22:33:08 -55.070760 0.043339 BFGS: 66 22:33:08 -55.071709 0.043229 BFGS: 67 22:33:09 -55.073291 0.041511 BFGS: 68 22:33:09 -55.075059 0.038137 BFGS: 69 22:33:09 -55.076158 0.035570 BFGS: 70 22:33:09 -55.076649 0.035338 BFGS: 71 22:33:09 -55.077101 0.032523 BFGS: 72 22:33:09 -55.077958 0.032034 BFGS: 73 22:33:10 -55.079268 0.039409 BFGS: 74 22:33:10 -55.080587 0.039083 BFGS: 75 22:33:10 -55.081325 0.033045 BFGS: 76 22:33:10 -55.081622 0.032838 BFGS: 77 22:33:10 -55.081900 0.031674 BFGS: 78 22:33:11 -55.082560 0.031515 BFGS: 79 22:33:11 -55.083742 0.032991 BFGS: 80 22:33:11 -55.085247 0.043184 BFGS: 81 22:33:11 -55.086155 0.041924 BFGS: 82 22:33:11 -55.086556 0.044177 BFGS: 83 22:33:11 -55.086868 0.045196 BFGS: 84 22:33:12 -55.087503 0.046203 BFGS: 85 22:33:12 -55.089047 0.047762 BFGS: 86 22:33:12 -55.091436 0.049744 BFGS: 87 22:33:12 -55.093793 0.051966 BFGS: 88 22:33:12 -55.096224 0.060331 BFGS: 89 22:33:12 -55.099577 0.069852 BFGS: 90 22:33:13 -55.104237 0.078748 BFGS: 91 22:33:13 -55.110544 0.086811 BFGS: 92 22:33:13 -55.118873 0.094593 BFGS: 93 22:33:13 -55.129573 0.102827 BFGS: 94 22:33:13 -55.142895 0.111529 BFGS: 95 22:33:14 -55.158747 0.120064 BFGS: 96 22:33:14 -55.176789 0.138716 BFGS: 97 22:33:14 -55.196386 0.157200 BFGS: 98 22:33:14 -55.216648 0.173986 BFGS: 99 22:33:14 -55.236585 0.188231 BFGS: 100 22:33:14 -55.255323 0.199302 BFGS: 101 22:33:15 -55.271479 0.205534 BFGS: 102 22:33:15 -55.287210 0.210987 BFGS: 103 22:33:15 -55.301956 0.214796 BFGS: 104 22:33:15 -55.316438 0.218327 BFGS: 105 22:33:15 -55.329964 0.220463 BFGS: 106 22:33:15 -55.343371 0.222736 BFGS: 107 22:33:16 -55.355731 0.223566 BFGS: 108 22:33:16 -55.368220 0.225067 BFGS: 109 22:33:16 -55.379478 0.224838 BFGS: 110 22:33:16 -55.391152 0.225858 BFGS: 111 22:33:16 -55.401473 0.224904 BFGS: 112 22:33:17 -55.412266 0.225348 BFGS: 113 22:33:17 -55.421900 0.224117 BFGS: 114 22:33:17 -55.431783 0.223876 BFGS: 115 22:33:17 -55.440858 0.222554 BFGS: 116 22:33:17 -55.449975 0.221804 BFGS: 117 22:33:17 -55.458538 0.220405 BFGS: 118 22:33:18 -55.467044 0.219344 BFGS: 119 22:33:18 -55.475150 0.217882 BFGS: 120 22:33:18 -55.483169 0.216650 BFGS: 121 22:33:18 -55.490885 0.215158 BFGS: 122 22:33:18 -55.498521 0.213853 BFGS: 123 22:33:18 -55.505925 0.212374 BFGS: 124 22:33:19 -55.513271 0.211076 BFGS: 125 22:33:19 -55.520441 0.209660 BFGS: 126 22:33:19 -55.527588 0.208437 BFGS: 127 22:33:19 -55.534608 0.207235 BFGS: 128 22:33:19 -55.541638 0.206289 BFGS: 129 22:33:20 -55.548562 0.205288 BFGS: 130 22:33:20 -55.555536 0.204550 BFGS: 131 22:33:20 -55.562446 0.203782 BFGS: 132 22:33:20 -55.569458 0.204871 BFGS: 133 22:33:20 -55.576435 0.205939 BFGS: 134 22:33:20 -55.583571 0.206781 BFGS: 135 22:33:21 -55.590695 0.207609 BFGS: 136 22:33:21 -55.598045 0.208225 BFGS: 137 22:33:21 -55.605403 0.208858 BFGS: 138 22:33:21 -55.613077 0.209340 BFGS: 139 22:33:21 -55.620775 0.210070 BFGS: 140 22:33:21 -55.628856 0.210823 BFGS: 141 22:33:22 -55.637040 0.212960 BFGS: 142 22:33:22 -55.646932 0.219716 BFGS: 143 22:33:22 -55.659690 0.230457 BFGS: 144 22:33:22 -55.679200 0.249314 BFGS: 145 22:33:22 -55.710575 0.277002 BFGS: 146 22:33:23 -55.757538 0.308842 BFGS: 147 22:33:23 -55.824316 0.341610 BFGS: 148 22:33:23 -55.905774 0.374171 BFGS: 149 22:33:23 -55.994614 0.407843 BFGS: 150 22:33:23 -56.091661 0.442805 BFGS: 151 22:33:23 -56.168919 0.478730 BFGS: 152 22:33:23 -56.236438 0.508067 BFGS: 153 22:33:24 -56.303274 0.532101 BFGS: 154 22:33:24 -56.374009 0.552041 BFGS: 155 22:33:24 -56.451363 0.568263 BFGS: 156 22:33:24 -56.532544 0.582472 BFGS: 157 22:33:24 -56.611478 0.594344 BFGS: 158 22:33:24 -56.678476 0.600212 BFGS: 159 22:33:24 -56.725088 0.597530 BFGS: 160 22:33:25 -56.765393 0.591841 BFGS: 161 22:33:25 -56.804904 0.584988 BFGS: 162 22:33:25 -56.845057 0.584385 BFGS: 163 22:33:25 -56.887236 0.621219 BFGS: 164 22:33:25 -56.929494 0.659698 BFGS: 165 22:33:25 -56.973719 0.702702 BFGS: 166 22:33:26 -57.013093 0.680205 BFGS: 167 22:33:26 -57.053405 0.547217 BFGS: 168 22:33:26 -57.099313 0.495723 BFGS: 169 22:33:26 -57.158552 0.480665 BFGS: 170 22:33:26 -57.211982 0.469420 BFGS: 171 22:33:26 -57.256385 0.460698 BFGS: 172 22:33:27 -57.294253 0.453219 BFGS: 173 22:33:27 -57.328295 0.446276 BFGS: 174 22:33:27 -57.360241 0.439440 BFGS: 175 22:33:27 -57.391027 0.432476 BFGS: 176 22:33:27 -57.421178 0.425227 BFGS: 177 22:33:27 -57.450998 0.417597 BFGS: 178 22:33:28 -57.480674 0.409522 BFGS: 179 22:33:28 -57.510331 0.400964 BFGS: 180 22:33:28 -57.540050 0.391902 BFGS: 181 22:33:28 -57.569889 0.382329 BFGS: 182 22:33:28 -57.599892 0.372251 BFGS: 183 22:33:28 -57.630092 0.361684 BFGS: 184 22:33:29 -57.660521 0.350656 BFGS: 185 22:33:29 -57.691213 0.339203 BFGS: 186 22:33:29 -57.722208 0.327373 BFGS: 187 22:33:29 -57.753554 0.315227 BFGS: 188 22:33:29 -57.785314 0.317314 BFGS: 189 22:33:29 -57.817545 0.324641 BFGS: 190 22:33:30 -57.850268 0.332621 BFGS: 191 22:33:30 -57.883584 0.341316 BFGS: 192 22:33:30 -57.917558 0.350579 BFGS: 193 22:33:30 -57.952224 0.360155 BFGS: 194 22:33:30 -57.987574 0.369682 BFGS: 195 22:33:30 -58.023564 0.378712 BFGS: 196 22:33:30 -58.060107 0.386735 BFGS: 197 22:33:31 -58.097081 0.393207 BFGS: 198 22:33:31 -58.134321 0.397586 BFGS: 199 22:33:31 -58.171617 0.399361 BFGS: 200 22:33:31 -58.208722 0.398085 BFGS: 201 22:33:31 -58.245371 0.393392 BFGS: 202 22:33:31 -58.281277 0.384995 BFGS: 203 22:33:32 -58.316153 0.372702 BFGS: 204 22:33:32 -58.349735 0.356430 BFGS: 205 22:33:32 -58.381819 0.336232 BFGS: 206 22:33:32 -58.412289 0.312345 BFGS: 207 22:33:32 -58.441118 0.285148 BFGS: 208 22:33:32 -58.468317 0.255001 BFGS: 209 22:33:32 -58.493858 0.222586 BFGS: 210 22:33:33 -58.517601 0.188923 BFGS: 211 22:33:33 -58.539296 0.170343 BFGS: 212 22:33:33 -58.558692 0.166021 BFGS: 213 22:33:33 -58.575767 0.158998 BFGS: 214 22:33:33 -58.590748 0.148997 BFGS: 215 22:33:33 -58.604053 0.135438 BFGS: 216 22:33:33 -58.615039 0.119989 BFGS: 217 22:33:34 -58.623178 0.110775 BFGS: 218 22:33:34 -58.634683 0.101311 BFGS: 219 22:33:34 -58.641773 0.098832 BFGS: 220 22:33:34 -58.645885 0.098888 BFGS: 221 22:33:34 -58.648768 0.099094 BFGS: 222 22:33:34 -58.652224 0.098700 BFGS: 223 22:33:34 -58.655076 0.097265 BFGS: 224 22:33:35 -58.657971 0.094592 BFGS: 225 22:33:35 -58.661489 0.091988 BFGS: 226 22:33:35 -58.666597 0.086997 BFGS: 227 22:33:35 -58.668300 0.225626 BFGS: 228 22:33:35 -58.671177 0.109756 BFGS: 229 22:33:35 -58.677022 0.075729 BFGS: 230 22:33:36 -58.679426 0.076319 BFGS: 231 22:33:36 -58.683217 0.073561 BFGS: 232 22:33:36 -58.685767 0.072421 BFGS: 233 22:33:36 -58.688854 0.062568 BFGS: 234 22:33:36 -58.692448 0.054595 BFGS: 235 22:33:36 -58.694187 0.056619 BFGS: 236 22:33:36 -58.695167 0.053178 BFGS: 237 22:33:37 -58.695747 0.054114 BFGS: 238 22:33:37 -58.696546 0.054265 BFGS: 239 22:33:37 -58.697281 0.053396 BFGS: 240 22:33:37 -58.698939 0.049358 BFGS: 241 22:33:37 -58.700773 0.057033 BFGS: 242 22:33:37 -58.702951 0.061578 BFGS: 243 22:33:37 -58.705409 0.061437 BFGS: 244 22:33:38 -58.708078 0.057789 BFGS: 245 22:33:38 -58.710814 0.051410 BFGS: 246 22:33:38 -58.713368 0.037074 BFGS: 247 22:33:38 -58.715111 0.035631 BFGS: 248 22:33:38 -58.715795 0.033370 BFGS: 249 22:33:38 -58.716326 0.029489 BFGS: 250 22:33:38 -58.716471 0.028135 BFGS: 251 22:33:39 -58.716571 0.027613 BFGS: 252 22:33:39 -58.716657 0.027649 BFGS: 253 22:33:39 -58.716823 0.028010 BFGS: 254 22:33:39 -58.717147 0.028605 BFGS: 255 22:33:39 -58.717792 0.029114 BFGS: 256 22:33:39 -58.718693 0.028500 BFGS: 257 22:33:40 -58.719473 0.028698 BFGS: 258 22:33:40 -58.719898 0.032655 BFGS: 259 22:33:40 -58.720067 0.032002 BFGS: 260 22:33:40 -58.720299 0.029917 BFGS: 261 22:33:40 -58.720821 0.025202 BFGS: 262 22:33:40 -58.721732 0.017585 BFGS: 263 22:33:40 -58.722660 0.014129 BFGS: 264 22:33:41 -58.720461 0.251951 BFGS: 265 22:33:41 -58.723115 0.013019 BFGS: 266 22:33:41 -58.723477 0.006519 BFGS: 267 22:33:41 -58.723487 0.006166 BFGS: 268 22:33:41 -58.723497 0.005603 BFGS: 269 22:33:41 -58.723500 0.006888 BFGS: 270 22:33:41 -58.723503 0.005429 BFGS: 271 22:33:42 -58.723506 0.005431 BFGS: 272 22:33:42 -58.723438 0.045483 BFGS: 273 22:33:42 -58.723510 0.005412 BFGS: 274 22:33:42 -58.723511 0.005411 BFGS: 275 22:33:42 -58.723511 0.005423 BFGS: 276 22:33:42 -58.723511 0.005439 BFGS: 277 22:33:42 -58.723511 0.005448 BFGS: 278 22:33:43 -58.723512 0.005455 BFGS: 279 22:33:43 -58.723513 0.005443 BFGS: 280 22:33:43 -58.723515 0.005360 BFGS: 281 22:33:43 -58.723522 0.006478 BFGS: 282 22:33:43 -58.723535 0.007688 BFGS: 283 22:33:43 -58.723559 0.007705 BFGS: 284 22:33:44 -58.723582 0.004842 BFGS: 285 22:33:44 -58.723593 0.001282 BFGS: 286 22:33:44 -58.723595 0.000737 BFGS: 287 22:33:44 -58.723595 0.000764 BFGS: 288 22:33:44 -58.723595 0.000785 BFGS: 289 22:33:44 -58.723595 0.000845 BFGS: 290 22:33:44 -58.723595 0.000875 BFGS: 291 22:33:45 -58.723595 0.000956 BFGS: 292 22:33:45 -58.723595 0.001023 BFGS: 293 22:33:45 -58.723596 0.001194 BFGS: 294 22:33:45 -58.723597 0.001271 BFGS: 295 22:33:45 -58.723597 0.000790 BFGS: 296 22:33:45 -58.723598 0.000206 BFGS: 297 22:33:45 -58.723598 0.000013 BFGS: 298 22:33:46 -58.723598 0.000006 BFGS: 299 22:33:46 -58.723598 0.000002 BFGS: 300 22:33:46 -58.723598 0.000000 BFGS: 301 22:33:46 -58.723598 0.000000 BFGS: 302 22:33:46 -58.723598 0.000000 BFGS: 303 22:33:46 -58.723598 0.000000 Minimization converged after 303 steps. Maximum force component: 2.416191855763466e-09 eV/Angstrom Maximum stress component: 8.290328640303143e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.13232458e-01 2.11530220e-33 2.88144963e-01] [8.86767542e-01 0.00000000e+00 7.11855037e-01] [6.13232458e-01 5.00000000e-01 2.88144963e-01] [3.86767542e-01 5.00000000e-01 7.11855037e-01] [5.26528325e-01 2.03394442e-34 9.29280768e-01] [4.73471675e-01 1.10646577e-32 7.07192316e-02] [2.65283252e-02 5.00000000e-01 9.29280768e-01] [9.73471675e-01 5.00000000e-01 7.07192316e-02] [1.00000000e+00 6.74506738e-52 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [4.34980843e-01 1.46443998e-33 5.26177469e-01] [5.65019157e-01 3.09159552e-33 4.73822531e-01] [9.34980843e-01 5.00000000e-01 5.26177469e-01] [6.50191572e-02 5.00000000e-01 4.73822531e-01] [8.55393069e-01 5.20689772e-33 1.56703389e-01] [1.44606931e-01 0.00000000e+00 8.43296611e-01] [3.55393069e-01 5.00000000e-01 1.56703389e-01] [6.44606931e-01 5.00000000e-01 8.43296611e-01] [3.43354865e-01 3.74245773e-33 6.33421516e-01] [6.56645135e-01 1.70851331e-33 3.66578484e-01] [8.43354865e-01 5.00000000e-01 6.33421516e-01] [1.56645135e-01 5.00000000e-01 3.66578484e-01] [2.14106731e-01 3.90517329e-33 7.23617966e-01] [7.85893269e-01 2.03394442e-33 2.76382034e-01] [7.14106731e-01 5.00000000e-01 7.23617966e-01] [2.85893269e-01 5.00000000e-01 2.76382034e-01]] cellpar = Cell([[16.647102711705227, 3.7827292088409195e-18, 0.9216679147315587], [7.500021386891562e-19, 4.734470431903132, 6.34988515882374e-18], [-15.101155768853172, 5.224701277991688e-18, 5.735372587819656]]) forces = [[-3.90497086e-10 3.12243869e-27 2.41619186e-09] [ 3.90497086e-10 -3.12243869e-27 -2.41619186e-09] [-3.90497086e-10 3.12243869e-27 2.41619186e-09] [ 3.90497086e-10 -3.12243869e-27 -2.41619186e-09] [-1.63700286e-11 5.74833334e-28 4.38311429e-10] [ 1.63700286e-11 -5.74833334e-28 -4.38311429e-10] [-1.63700286e-11 5.74833334e-28 4.38311429e-10] [ 1.63700286e-11 -5.74833334e-28 -4.38311429e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.70513651e-10 -3.00407315e-27 -2.32399191e-09] [-3.70513651e-10 3.00407315e-27 2.32399191e-09] [ 3.70513651e-10 -3.00407315e-27 -2.32399191e-09] [-3.70513651e-10 3.00407315e-27 2.32399191e-09] [ 1.26575797e-10 1.55757314e-28 1.03418474e-10] [-1.26575797e-10 -1.55757314e-28 -1.03418474e-10] [ 1.26575797e-10 1.55757314e-28 1.03418474e-10] [-1.26575797e-10 -1.55757314e-28 -1.03418474e-10] [ 2.47971305e-10 -8.92531598e-29 -9.68054478e-11] [-2.47971305e-10 8.92531598e-29 9.68054478e-11] [ 2.47971305e-10 -8.92531598e-29 -9.68054478e-11] [-2.47971305e-10 8.92531598e-29 9.68054478e-11] [ 2.53586783e-11 1.07473411e-28 7.86196134e-11] [-2.53586783e-11 -1.07473411e-28 -7.86196134e-11] [ 2.53586783e-11 1.07473411e-28 7.86196134e-11] [-2.53586783e-11 -1.07473411e-28 -7.86196134e-11]] stress = [ 3.12581309e-12 1.27767614e-11 -8.29032864e-11 -1.89251625e-26 1.31312033e-12 2.99375575e-28] energy per atom = -2.258599912905818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0