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 18:14:09 -44.961044 1.2808 BFGS: 1 18:14:09 -45.118450 1.3314 BFGS: 2 18:14:09 -45.557622 1.4114 BFGS: 3 18:14:09 -46.001072 1.3900 BFGS: 4 18:14:09 -46.434172 1.2977 BFGS: 5 18:14:09 -46.853540 1.2243 BFGS: 6 18:14:09 -47.267175 1.2237 BFGS: 7 18:14:09 -47.681003 1.2706 BFGS: 8 18:14:09 -48.097992 1.3509 BFGS: 9 18:14:09 -48.514081 1.3560 BFGS: 10 18:14:09 -48.886954 0.9650 BFGS: 11 18:14:09 -49.139261 0.7267 BFGS: 12 18:14:09 -49.348174 0.7212 BFGS: 13 18:14:10 -49.650319 0.7030 BFGS: 14 18:14:10 -49.915775 0.6747 BFGS: 15 18:14:10 -50.142404 0.6317 BFGS: 16 18:14:10 -50.332377 0.5769 BFGS: 17 18:14:10 -50.490996 0.6158 BFGS: 18 18:14:10 -50.627400 0.7186 BFGS: 19 18:14:10 -50.755197 0.8193 BFGS: 20 18:14:10 -50.891228 0.9041 BFGS: 21 18:14:10 -51.050585 0.9560 BFGS: 22 18:14:10 -51.242258 0.9540 BFGS: 23 18:14:10 -51.471028 0.9792 BFGS: 24 18:14:10 -51.712103 0.9978 BFGS: 25 18:14:10 -51.952570 0.9720 BFGS: 26 18:14:10 -52.197973 0.8957 BFGS: 27 18:14:10 -52.447551 0.8791 BFGS: 28 18:14:10 -52.668286 0.8878 BFGS: 29 18:14:10 -52.860710 0.8657 BFGS: 30 18:14:10 -53.033902 0.8524 BFGS: 31 18:14:10 -53.197846 0.8134 BFGS: 32 18:14:10 -53.386426 0.8058 BFGS: 33 18:14:10 -53.617250 0.8421 BFGS: 34 18:14:10 -53.812702 0.7985 BFGS: 35 18:14:10 -54.003004 0.7317 BFGS: 36 18:14:10 -54.186953 0.6288 BFGS: 37 18:14:10 -54.344496 0.5805 BFGS: 38 18:14:10 -54.473642 0.5313 BFGS: 39 18:14:10 -54.575642 0.4625 BFGS: 40 18:14:10 -54.651323 0.3738 BFGS: 41 18:14:10 -54.710534 0.4294 BFGS: 42 18:14:10 -54.765256 0.4479 BFGS: 43 18:14:10 -54.794841 0.4441 BFGS: 44 18:14:10 -54.847893 0.3415 BFGS: 45 18:14:10 -54.939320 0.1957 BFGS: 46 18:14:10 -54.956841 0.1831 BFGS: 47 18:14:10 -54.961827 0.1801 BFGS: 48 18:14:10 -54.987266 0.1566 BFGS: 49 18:14:10 -54.994280 0.1457 BFGS: 50 18:14:10 -54.998131 0.1387 BFGS: 51 18:14:10 -55.000750 0.1353 BFGS: 52 18:14:10 -55.005850 0.1339 BFGS: 53 18:14:10 -55.014675 0.1553 BFGS: 54 18:14:10 -55.025581 0.1459 BFGS: 55 18:14:10 -55.036116 0.1177 BFGS: 56 18:14:10 -55.045627 0.0959 BFGS: 57 18:14:10 -55.053020 0.0881 BFGS: 58 18:14:10 -55.057547 0.0804 BFGS: 59 18:14:10 -55.059362 0.0748 BFGS: 60 18:14:10 -55.061134 0.0696 BFGS: 61 18:14:10 -55.064924 0.0595 BFGS: 62 18:14:10 -55.068068 0.0478 BFGS: 63 18:14:10 -55.069676 0.0431 BFGS: 64 18:14:10 -55.070256 0.0430 BFGS: 65 18:14:10 -55.070760 0.0433 BFGS: 66 18:14:10 -55.071709 0.0432 BFGS: 67 18:14:10 -55.073291 0.0415 BFGS: 68 18:14:10 -55.075059 0.0381 BFGS: 69 18:14:10 -55.076158 0.0356 BFGS: 70 18:14:10 -55.076649 0.0353 BFGS: 71 18:14:10 -55.077101 0.0325 BFGS: 72 18:14:10 -55.077958 0.0320 BFGS: 73 18:14:10 -55.079268 0.0394 BFGS: 74 18:14:10 -55.080587 0.0391 BFGS: 75 18:14:10 -55.081325 0.0330 BFGS: 76 18:14:10 -55.081622 0.0328 BFGS: 77 18:14:10 -55.081900 0.0317 BFGS: 78 18:14:10 -55.082560 0.0315 BFGS: 79 18:14:10 -55.083742 0.0330 BFGS: 80 18:14:10 -55.085247 0.0432 BFGS: 81 18:14:10 -55.086155 0.0419 BFGS: 82 18:14:11 -55.086556 0.0442 BFGS: 83 18:14:11 -55.086868 0.0452 BFGS: 84 18:14:11 -55.087503 0.0462 BFGS: 85 18:14:11 -55.089047 0.0478 BFGS: 86 18:14:11 -55.091436 0.0497 BFGS: 87 18:14:11 -55.093793 0.0520 BFGS: 88 18:14:11 -55.096224 0.0603 BFGS: 89 18:14:11 -55.099577 0.0699 BFGS: 90 18:14:11 -55.104237 0.0787 BFGS: 91 18:14:11 -55.110544 0.0868 BFGS: 92 18:14:11 -55.118873 0.0946 BFGS: 93 18:14:11 -55.129573 0.1028 BFGS: 94 18:14:11 -55.142895 0.1115 BFGS: 95 18:14:11 -55.158747 0.1201 BFGS: 96 18:14:11 -55.176789 0.1387 BFGS: 97 18:14:11 -55.196386 0.1572 BFGS: 98 18:14:11 -55.216648 0.1740 BFGS: 99 18:14:11 -55.236585 0.1882 BFGS: 100 18:14:11 -55.255323 0.1993 BFGS: 101 18:14:11 -55.271479 0.2055 BFGS: 102 18:14:11 -55.287210 0.2110 BFGS: 103 18:14:11 -55.301956 0.2148 BFGS: 104 18:14:11 -55.316438 0.2183 BFGS: 105 18:14:11 -55.329964 0.2205 BFGS: 106 18:14:11 -55.343371 0.2227 BFGS: 107 18:14:11 -55.355731 0.2236 BFGS: 108 18:14:11 -55.368220 0.2251 BFGS: 109 18:14:11 -55.379478 0.2248 BFGS: 110 18:14:11 -55.391152 0.2259 BFGS: 111 18:14:11 -55.401473 0.2249 BFGS: 112 18:14:11 -55.412266 0.2253 BFGS: 113 18:14:11 -55.421900 0.2241 BFGS: 114 18:14:11 -55.431783 0.2239 BFGS: 115 18:14:11 -55.440858 0.2226 BFGS: 116 18:14:11 -55.449975 0.2218 BFGS: 117 18:14:11 -55.458538 0.2204 BFGS: 118 18:14:11 -55.467044 0.2193 BFGS: 119 18:14:11 -55.475150 0.2179 BFGS: 120 18:14:11 -55.483169 0.2167 BFGS: 121 18:14:11 -55.490885 0.2152 BFGS: 122 18:14:11 -55.498521 0.2139 BFGS: 123 18:14:11 -55.505925 0.2124 BFGS: 124 18:14:11 -55.513271 0.2111 BFGS: 125 18:14:11 -55.520441 0.2097 BFGS: 126 18:14:11 -55.527588 0.2084 BFGS: 127 18:14:11 -55.534608 0.2072 BFGS: 128 18:14:11 -55.541638 0.2063 BFGS: 129 18:14:11 -55.548562 0.2053 BFGS: 130 18:14:11 -55.555536 0.2045 BFGS: 131 18:14:11 -55.562446 0.2038 BFGS: 132 18:14:11 -55.569458 0.2049 BFGS: 133 18:14:11 -55.576435 0.2059 BFGS: 134 18:14:11 -55.583571 0.2068 BFGS: 135 18:14:11 -55.590695 0.2076 BFGS: 136 18:14:11 -55.598045 0.2082 BFGS: 137 18:14:11 -55.605403 0.2089 BFGS: 138 18:14:11 -55.613077 0.2093 BFGS: 139 18:14:11 -55.620775 0.2101 BFGS: 140 18:14:11 -55.628856 0.2108 BFGS: 141 18:14:11 -55.637040 0.2130 BFGS: 142 18:14:11 -55.646932 0.2197 BFGS: 143 18:14:11 -55.659690 0.2305 BFGS: 144 18:14:12 -55.679200 0.2493 BFGS: 145 18:14:12 -55.710575 0.2770 BFGS: 146 18:14:12 -55.757538 0.3088 BFGS: 147 18:14:12 -55.824316 0.3416 BFGS: 148 18:14:12 -55.905774 0.3742 BFGS: 149 18:14:12 -55.994614 0.4078 BFGS: 150 18:14:12 -56.091661 0.4428 BFGS: 151 18:14:12 -56.168919 0.4787 BFGS: 152 18:14:12 -56.236438 0.5081 BFGS: 153 18:14:12 -56.303274 0.5321 BFGS: 154 18:14:12 -56.374009 0.5520 BFGS: 155 18:14:12 -56.451363 0.5683 BFGS: 156 18:14:12 -56.532544 0.5825 BFGS: 157 18:14:12 -56.611478 0.5943 BFGS: 158 18:14:12 -56.678476 0.6002 BFGS: 159 18:14:12 -56.725088 0.5975 BFGS: 160 18:14:12 -56.765393 0.5918 BFGS: 161 18:14:12 -56.804904 0.5850 BFGS: 162 18:14:12 -56.845057 0.5844 BFGS: 163 18:14:12 -56.887236 0.6212 BFGS: 164 18:14:12 -56.929494 0.6597 BFGS: 165 18:14:12 -56.973719 0.7027 BFGS: 166 18:14:12 -57.013093 0.6802 BFGS: 167 18:14:12 -57.053405 0.5472 BFGS: 168 18:14:12 -57.099313 0.4957 BFGS: 169 18:14:12 -57.158552 0.4807 BFGS: 170 18:14:12 -57.211982 0.4694 BFGS: 171 18:14:12 -57.256385 0.4607 BFGS: 172 18:14:12 -57.294253 0.4532 BFGS: 173 18:14:12 -57.328295 0.4463 BFGS: 174 18:14:12 -57.360241 0.4394 BFGS: 175 18:14:12 -57.391027 0.4325 BFGS: 176 18:14:12 -57.421178 0.4252 BFGS: 177 18:14:12 -57.450998 0.4176 BFGS: 178 18:14:12 -57.480674 0.4095 BFGS: 179 18:14:12 -57.510331 0.4010 BFGS: 180 18:14:12 -57.540050 0.3919 BFGS: 181 18:14:13 -57.569889 0.3823 BFGS: 182 18:14:13 -57.599892 0.3723 BFGS: 183 18:14:13 -57.630092 0.3617 BFGS: 184 18:14:13 -57.660521 0.3507 BFGS: 185 18:14:13 -57.691213 0.3392 BFGS: 186 18:14:13 -57.722208 0.3274 BFGS: 187 18:14:13 -57.753554 0.3152 BFGS: 188 18:14:13 -57.785314 0.3173 BFGS: 189 18:14:13 -57.817545 0.3246 BFGS: 190 18:14:13 -57.850268 0.3326 BFGS: 191 18:14:13 -57.883584 0.3413 BFGS: 192 18:14:13 -57.917558 0.3506 BFGS: 193 18:14:13 -57.952224 0.3602 BFGS: 194 18:14:13 -57.987574 0.3697 BFGS: 195 18:14:13 -58.023564 0.3787 BFGS: 196 18:14:13 -58.060107 0.3867 BFGS: 197 18:14:13 -58.097081 0.3932 BFGS: 198 18:14:13 -58.134321 0.3976 BFGS: 199 18:14:13 -58.171617 0.3994 BFGS: 200 18:14:13 -58.208722 0.3981 BFGS: 201 18:14:13 -58.245371 0.3934 BFGS: 202 18:14:13 -58.281277 0.3850 BFGS: 203 18:14:13 -58.316153 0.3727 BFGS: 204 18:14:13 -58.349735 0.3564 BFGS: 205 18:14:13 -58.381819 0.3362 BFGS: 206 18:14:13 -58.412289 0.3123 BFGS: 207 18:14:13 -58.441118 0.2851 BFGS: 208 18:14:13 -58.468317 0.2550 BFGS: 209 18:14:13 -58.493858 0.2226 BFGS: 210 18:14:14 -58.517601 0.1889 BFGS: 211 18:14:14 -58.539296 0.1703 BFGS: 212 18:14:14 -58.558692 0.1660 BFGS: 213 18:14:14 -58.575767 0.1590 BFGS: 214 18:14:14 -58.590748 0.1490 BFGS: 215 18:14:14 -58.604053 0.1354 BFGS: 216 18:14:14 -58.615039 0.1200 BFGS: 217 18:14:14 -58.623178 0.1108 BFGS: 218 18:14:14 -58.634683 0.1013 BFGS: 219 18:14:14 -58.641773 0.0988 BFGS: 220 18:14:14 -58.645885 0.0989 BFGS: 221 18:14:14 -58.648768 0.0991 BFGS: 222 18:14:14 -58.652224 0.0987 BFGS: 223 18:14:14 -58.655076 0.0973 BFGS: 224 18:14:14 -58.657971 0.0946 BFGS: 225 18:14:14 -58.661489 0.0920 BFGS: 226 18:14:14 -58.666597 0.0870 BFGS: 227 18:14:14 -58.668300 0.2256 BFGS: 228 18:14:14 -58.671177 0.1098 BFGS: 229 18:14:14 -58.677022 0.0757 BFGS: 230 18:14:14 -58.679426 0.0763 BFGS: 231 18:14:14 -58.683217 0.0736 BFGS: 232 18:14:14 -58.685767 0.0724 BFGS: 233 18:14:14 -58.688854 0.0626 BFGS: 234 18:14:14 -58.692448 0.0546 BFGS: 235 18:14:14 -58.694187 0.0566 BFGS: 236 18:14:14 -58.695167 0.0532 BFGS: 237 18:14:14 -58.695747 0.0541 BFGS: 238 18:14:14 -58.696546 0.0543 BFGS: 239 18:14:14 -58.697281 0.0534 BFGS: 240 18:14:14 -58.698939 0.0494 BFGS: 241 18:14:14 -58.700773 0.0570 BFGS: 242 18:14:14 -58.702951 0.0616 BFGS: 243 18:14:14 -58.705409 0.0614 BFGS: 244 18:14:15 -58.708078 0.0578 BFGS: 245 18:14:15 -58.710814 0.0514 BFGS: 246 18:14:15 -58.713368 0.0371 BFGS: 247 18:14:15 -58.715111 0.0356 BFGS: 248 18:14:15 -58.715795 0.0334 BFGS: 249 18:14:15 -58.716326 0.0295 BFGS: 250 18:14:15 -58.716471 0.0281 BFGS: 251 18:14:15 -58.716571 0.0276 BFGS: 252 18:14:15 -58.716657 0.0276 BFGS: 253 18:14:15 -58.716823 0.0280 BFGS: 254 18:14:15 -58.717147 0.0286 BFGS: 255 18:14:15 -58.717792 0.0291 BFGS: 256 18:14:15 -58.718693 0.0285 BFGS: 257 18:14:15 -58.719473 0.0287 BFGS: 258 18:14:15 -58.719898 0.0327 BFGS: 259 18:14:15 -58.720067 0.0320 BFGS: 260 18:14:15 -58.720299 0.0299 BFGS: 261 18:14:15 -58.720821 0.0252 BFGS: 262 18:14:15 -58.721732 0.0176 BFGS: 263 18:14:15 -58.722660 0.0141 BFGS: 264 18:14:15 -58.720461 0.2520 BFGS: 265 18:14:15 -58.723115 0.0130 BFGS: 266 18:14:15 -58.723477 0.0065 BFGS: 267 18:14:15 -58.723487 0.0062 BFGS: 268 18:14:15 -58.723497 0.0056 BFGS: 269 18:14:15 -58.723500 0.0069 BFGS: 270 18:14:15 -58.723503 0.0054 BFGS: 271 18:14:15 -58.723506 0.0054 BFGS: 272 18:14:15 -58.723438 0.0455 BFGS: 273 18:14:15 -58.723510 0.0054 BFGS: 274 18:14:15 -58.723511 0.0054 BFGS: 275 18:14:15 -58.723511 0.0054 BFGS: 276 18:14:15 -58.723511 0.0054 BFGS: 277 18:14:15 -58.723511 0.0054 BFGS: 278 18:14:15 -58.723512 0.0055 BFGS: 279 18:14:15 -58.723513 0.0054 BFGS: 280 18:14:15 -58.723515 0.0054 BFGS: 281 18:14:15 -58.723522 0.0065 BFGS: 282 18:14:15 -58.723535 0.0077 BFGS: 283 18:14:15 -58.723559 0.0077 BFGS: 284 18:14:15 -58.723582 0.0048 BFGS: 285 18:14:15 -58.723593 0.0013 BFGS: 286 18:14:15 -58.723595 0.0007 BFGS: 287 18:14:15 -58.723595 0.0008 BFGS: 288 18:14:15 -58.723595 0.0008 BFGS: 289 18:14:15 -58.723595 0.0008 BFGS: 290 18:14:15 -58.723595 0.0009 BFGS: 291 18:14:15 -58.723595 0.0010 BFGS: 292 18:14:15 -58.723595 0.0010 BFGS: 293 18:14:16 -58.723596 0.0012 BFGS: 294 18:14:16 -58.723597 0.0013 BFGS: 295 18:14:16 -58.723597 0.0008 BFGS: 296 18:14:16 -58.723598 0.0002 BFGS: 297 18:14:16 -58.723598 0.0000 BFGS: 298 18:14:16 -58.723598 0.0000 BFGS: 299 18:14:16 -58.723598 0.0000 BFGS: 300 18:14:16 -58.723598 0.0000 BFGS: 301 18:14:16 -58.723598 0.0000 BFGS: 302 18:14:16 -58.723598 0.0000 BFGS: 303 18:14:16 -58.723598 0.0000 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