element(s): ['Al', 'Li'] AFLOW prototype label: AB_oC48_64_fg_def Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9099', '0.99870642', '0.43466642', '0.8076059', '0.24955', '0.50074752', '0.27177758', '0.19240357', '0.99338159', '0.11659199', '0.38316363', '0.0011152447'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0.50074752 0.27177758] [0.61659199 0.88316363 0.00111524] [0.8076059 0. 0. ] [0.25 0.24955 0.25 ] [0. 0.19240357 0.99338159]] spacegroup = 64 cell = [[12.9099, 0, 0], [0, 12.8932, 0], [0, 0, 5.6115]] ========================================= Step Time Energy fmax BFGS: 0 10:53:31 -111.556737 0.552345 BFGS: 1 10:53:31 -111.084779 0.606663 BFGS: 2 10:53:31 -111.017673 0.797718 BFGS: 3 10:53:31 -110.765043 0.893196 BFGS: 4 10:53:31 -110.348889 0.945273 BFGS: 5 10:53:31 -109.849954 0.991911 BFGS: 6 10:53:31 -109.366253 1.021755 BFGS: 7 10:53:31 -108.928556 1.030413 BFGS: 8 10:53:31 -108.546172 1.037347 BFGS: 9 10:53:31 -108.218063 1.047094 BFGS: 10 10:53:31 -107.939568 1.053787 BFGS: 11 10:53:31 -107.704863 1.045882 BFGS: 12 10:53:31 -107.507342 1.008889 BFGS: 13 10:53:31 -107.340236 0.926959 BFGS: 14 10:53:31 -107.197073 0.786464 BFGS: 15 10:53:32 -107.073639 0.587342 BFGS: 16 10:53:32 -106.975894 0.444737 BFGS: 17 10:53:32 -106.949882 0.560165 BFGS: 18 10:53:32 -107.038558 0.727294 BFGS: 19 10:53:32 -107.136750 0.708772 BFGS: 20 10:53:32 -107.205264 0.687619 BFGS: 21 10:53:32 -107.235162 0.649987 BFGS: 22 10:53:32 -107.218452 0.499875 BFGS: 23 10:53:32 -107.152097 0.483257 BFGS: 24 10:53:32 -107.103533 0.498301 BFGS: 25 10:53:32 -107.098166 0.510531 BFGS: 26 10:53:32 -107.074567 0.521015 BFGS: 27 10:53:32 -107.047188 0.526253 BFGS: 28 10:53:32 -107.016871 0.528536 BFGS: 29 10:53:32 -106.985061 0.529452 BFGS: 30 10:53:32 -106.952581 0.529659 BFGS: 31 10:53:32 -106.920130 0.529479 BFGS: 32 10:53:32 -106.888203 0.528911 BFGS: 33 10:53:32 -106.856998 0.527867 BFGS: 34 10:53:32 -106.826491 0.526270 BFGS: 35 10:53:32 -106.796520 0.524130 BFGS: 36 10:53:32 -106.766850 0.521524 BFGS: 37 10:53:32 -106.737293 0.518463 BFGS: 38 10:53:32 -106.707737 0.514935 BFGS: 39 10:53:32 -106.678122 0.510948 BFGS: 40 10:53:32 -106.648447 0.506532 BFGS: 41 10:53:32 -106.618752 0.501743 BFGS: 42 10:53:32 -106.589116 0.496648 BFGS: 43 10:53:32 -106.559637 0.491318 BFGS: 44 10:53:32 -106.530427 0.485812 BFGS: 45 10:53:32 -106.501598 0.480182 BFGS: 46 10:53:32 -106.473261 0.474464 BFGS: 47 10:53:32 -106.445518 0.468681 BFGS: 48 10:53:32 -106.418462 0.462846 BFGS: 49 10:53:32 -106.392181 0.456963 BFGS: 50 10:53:32 -106.366749 0.451031 BFGS: 51 10:53:32 -106.342235 0.445044 BFGS: 52 10:53:32 -106.318699 0.438996 BFGS: 53 10:53:32 -106.296196 0.432878 BFGS: 54 10:53:32 -106.274776 0.426682 BFGS: 55 10:53:32 -106.254484 0.420398 BFGS: 56 10:53:32 -106.235360 0.414020 BFGS: 57 10:53:33 -106.217444 0.407537 BFGS: 58 10:53:33 -106.200773 0.400942 BFGS: 59 10:53:33 -106.185381 0.394227 BFGS: 60 10:53:33 -106.171303 0.387383 BFGS: 61 10:53:33 -106.158572 0.380403 BFGS: 62 10:53:33 -106.147219 0.373277 BFGS: 63 10:53:33 -106.137275 0.368143 BFGS: 64 10:53:33 -106.128769 0.372360 BFGS: 65 10:53:33 -106.121730 0.376524 BFGS: 66 10:53:33 -106.116182 0.380636 BFGS: 67 10:53:33 -106.112148 0.384688 BFGS: 68 10:53:33 -106.109645 0.388663 BFGS: 69 10:53:33 -106.108688 0.392532 BFGS: 70 10:53:33 -106.109282 0.396255 BFGS: 71 10:53:33 -106.111428 0.399776 BFGS: 72 10:53:33 -106.115114 0.403028 BFGS: 73 10:53:33 -106.120322 0.405927 BFGS: 74 10:53:33 -106.127019 0.408377 BFGS: 75 10:53:33 -106.135158 0.410266 BFGS: 76 10:53:33 -106.144677 0.411476 BFGS: 77 10:53:33 -106.155496 0.411872 BFGS: 78 10:53:33 -106.167514 0.411321 BFGS: 79 10:53:33 -106.180609 0.409678 BFGS: 80 10:53:33 -106.194638 0.406806 BFGS: 81 10:53:33 -106.209437 0.404470 BFGS: 82 10:53:33 -106.224819 0.404002 BFGS: 83 10:53:33 -106.240579 0.401709 BFGS: 84 10:53:33 -106.256496 0.397477 BFGS: 85 10:53:33 -106.272331 0.391056 BFGS: 86 10:53:33 -106.287749 0.381279 BFGS: 87 10:53:33 -106.302199 0.366431 BFGS: 88 10:53:33 -106.314811 0.355651 BFGS: 89 10:53:33 -106.325105 0.362748 BFGS: 90 10:53:33 -106.332098 0.372086 BFGS: 91 10:53:33 -106.336596 0.370397 BFGS: 92 10:53:33 -106.335865 0.389981 BFGS: 93 10:53:33 -106.333914 0.380145 BFGS: 94 10:53:33 -106.328037 0.390580 BFGS: 95 10:53:33 -106.322830 0.393398 BFGS: 96 10:53:33 -106.319651 0.391951 BFGS: 97 10:53:33 -106.328988 0.392808 BFGS: 98 10:53:33 -106.336335 0.381596 BFGS: 99 10:53:34 -106.337619 0.374328 BFGS: 100 10:53:34 -106.335190 0.368008 BFGS: 101 10:53:34 -106.331609 0.362990 BFGS: 102 10:53:34 -106.328179 0.357969 BFGS: 103 10:53:34 -106.325660 0.352964 BFGS: 104 10:53:34 -106.324530 0.347699 BFGS: 105 10:53:34 -106.323405 0.342035 BFGS: 106 10:53:34 -106.322401 0.337110 BFGS: 107 10:53:34 -106.321633 0.332530 BFGS: 108 10:53:34 -106.321139 0.328393 BFGS: 109 10:53:34 -106.320954 0.324625 BFGS: 110 10:53:34 -106.321095 0.321237 BFGS: 111 10:53:34 -106.321580 0.318205 BFGS: 112 10:53:34 -106.322423 0.315530 BFGS: 113 10:53:34 -106.323629 0.313205 BFGS: 114 10:53:34 -106.325200 0.311232 BFGS: 115 10:53:34 -106.327135 0.309614 BFGS: 116 10:53:34 -106.329425 0.308359 BFGS: 117 10:53:34 -106.332061 0.307479 BFGS: 118 10:53:34 -106.335026 0.306986 BFGS: 119 10:53:34 -106.338303 0.306886 BFGS: 120 10:53:34 -106.341874 0.307185 BFGS: 121 10:53:34 -106.345720 0.307888 BFGS: 122 10:53:34 -106.349822 0.308993 BFGS: 123 10:53:34 -106.354165 0.310496 BFGS: 124 10:53:34 -106.358732 0.312390 BFGS: 125 10:53:34 -106.363508 0.314663 BFGS: 126 10:53:34 -106.368479 0.317299 BFGS: 127 10:53:34 -106.373633 0.320279 BFGS: 128 10:53:34 -106.378957 0.323583 BFGS: 129 10:53:34 -106.384441 0.327187 BFGS: 130 10:53:34 -106.390071 0.331063 BFGS: 131 10:53:34 -106.395838 0.335186 BFGS: 132 10:53:34 -106.401731 0.339526 BFGS: 133 10:53:34 -106.407740 0.344056 BFGS: 134 10:53:34 -106.413854 0.348749 BFGS: 135 10:53:34 -106.420064 0.353578 BFGS: 136 10:53:34 -106.426360 0.358519 BFGS: 137 10:53:34 -106.432733 0.363546 BFGS: 138 10:53:34 -106.439176 0.368645 BFGS: 139 10:53:34 -106.445680 0.373790 BFGS: 140 10:53:34 -106.452238 0.378975 BFGS: 141 10:53:34 -106.458846 0.384172 BFGS: 142 10:53:35 -106.465497 0.389393 BFGS: 143 10:53:35 -106.472189 0.394593 BFGS: 144 10:53:35 -106.478913 0.399822 BFGS: 145 10:53:35 -106.485676 0.404983 BFGS: 146 10:53:35 -106.492457 0.410228 BFGS: 147 10:53:35 -106.499280 0.415316 BFGS: 148 10:53:35 -106.506099 0.420589 BFGS: 149 10:53:35 -106.512971 0.425661 BFGS: 150 10:53:35 -106.519843 0.430846 BFGS: 151 10:53:35 -106.526760 0.435928 BFGS: 152 10:53:35 -106.533695 0.441032 BFGS: 153 10:53:35 -106.540669 0.446085 BFGS: 154 10:53:35 -106.547667 0.451139 BFGS: 155 10:53:35 -106.554703 0.456150 BFGS: 156 10:53:35 -106.561768 0.461170 BFGS: 157 10:53:35 -106.568870 0.466139 BFGS: 158 10:53:35 -106.576002 0.471140 BFGS: 159 10:53:35 -106.583173 0.476070 BFGS: 160 10:53:35 -106.590371 0.481073 BFGS: 161 10:53:35 -106.597612 0.485972 BFGS: 162 10:53:35 -106.604875 0.491002 BFGS: 163 10:53:35 -106.612182 0.495885 BFGS: 164 10:53:35 -106.619506 0.500960 BFGS: 165 10:53:35 -106.626876 0.505828 BFGS: 166 10:53:35 -106.634255 0.510934 BFGS: 167 10:53:35 -106.641685 0.515786 BFGS: 168 10:53:35 -106.649156 0.521070 BFGS: 169 10:53:35 -106.656695 0.525671 BFGS: 170 10:53:35 -106.664205 0.531397 BFGS: 171 10:53:35 -106.671723 0.537400 BFGS: 172 10:53:35 -106.679280 0.543627 BFGS: 173 10:53:35 -106.686870 0.549996 BFGS: 174 10:53:35 -106.694497 0.556472 BFGS: 175 10:53:35 -106.702162 0.563016 BFGS: 176 10:53:35 -106.709858 0.569605 BFGS: 177 10:53:35 -106.717585 0.576220 BFGS: 178 10:53:35 -106.725332 0.582843 BFGS: 179 10:53:35 -106.733099 0.589465 BFGS: 180 10:53:35 -106.740869 0.596068 BFGS: 181 10:53:35 -106.748645 0.602651 BFGS: 182 10:53:35 -106.756403 0.609196 BFGS: 183 10:53:35 -106.764150 0.615707 BFGS: 184 10:53:36 -106.771854 0.622161 BFGS: 185 10:53:36 -106.779532 0.628569 BFGS: 186 10:53:36 -106.787133 0.634903 BFGS: 187 10:53:36 -106.794695 0.643275 BFGS: 188 10:53:36 -106.802139 0.651389 BFGS: 189 10:53:36 -106.809538 0.660748 BFGS: 190 10:53:36 -106.816761 0.668720 BFGS: 191 10:53:36 -106.823954 0.678988 BFGS: 192 10:53:36 -106.830880 0.686351 BFGS: 193 10:53:36 -106.837835 0.698178 BFGS: 194 10:53:36 -106.844376 0.704160 BFGS: 195 10:53:36 -106.851062 0.718291 BFGS: 196 10:53:36 -106.857161 0.722800 BFGS: 197 10:53:36 -106.863478 0.738120 BFGS: 198 10:53:36 -106.869172 0.743349 BFGS: 199 10:53:36 -106.874972 0.757323 BFGS: 200 10:53:36 -106.880264 0.764637 BFGS: 201 10:53:36 -106.885501 0.777077 BFGS: 202 10:53:36 -106.890330 0.785956 BFGS: 203 10:53:36 -106.894997 0.797601 BFGS: 204 10:53:36 -106.899307 0.807423 BFGS: 205 10:53:36 -106.903401 0.818772 BFGS: 206 10:53:36 -106.907164 0.829191 BFGS: 207 10:53:36 -106.910684 0.840500 BFGS: 208 10:53:36 -106.913892 0.851345 BFGS: 209 10:53:36 -106.916849 0.862746 BFGS: 210 10:53:36 -106.919512 0.873934 BFGS: 211 10:53:36 -106.921930 0.885494 BFGS: 212 10:53:36 -106.924072 0.896981 BFGS: 213 10:53:36 -106.925983 0.908737 BFGS: 214 10:53:36 -106.927641 0.927267 BFGS: 215 10:53:36 -106.929086 0.949186 BFGS: 216 10:53:36 -106.930304 0.971272 BFGS: 217 10:53:36 -106.931331 0.993301 BFGS: 218 10:53:36 -106.932157 1.015544 BFGS: 219 10:53:36 -106.932816 1.037781 BFGS: 220 10:53:36 -106.933301 1.060286 BFGS: 221 10:53:36 -106.933645 1.082837 BFGS: 222 10:53:36 -106.933840 1.105718 BFGS: 223 10:53:36 -106.933919 1.128691 BFGS: 224 10:53:36 -106.933872 1.152064 BFGS: 225 10:53:36 -106.933731 1.175575 BFGS: 226 10:53:36 -106.933484 1.199568 BFGS: 227 10:53:37 -106.933162 1.223757 BFGS: 228 10:53:37 -106.932729 1.246511 BFGS: 229 10:53:37 -106.932344 1.265926 BFGS: 230 10:53:37 -106.931864 1.286807 BFGS: 231 10:53:37 -106.931459 1.306657 BFGS: 232 10:53:37 -106.930957 1.327879 BFGS: 233 10:53:37 -106.930489 1.348652 BFGS: 234 10:53:37 -106.929951 1.369793 BFGS: 235 10:53:37 -106.929521 1.389366 BFGS: 236 10:53:37 -106.929134 1.407939 BFGS: 237 10:53:37 -106.928999 1.424315 BFGS: 238 10:53:37 -106.928983 1.439047 BFGS: 239 10:53:37 -106.929537 1.450679 BFGS: 240 10:53:37 -106.930556 1.459216 BFGS: 241 10:53:37 -106.931904 1.463957 BFGS: 242 10:53:37 -106.933511 1.472095 BFGS: 243 10:53:37 -106.935854 1.472046 BFGS: 244 10:53:37 -106.938534 1.479117 BFGS: 245 10:53:37 -106.942528 1.458447 BFGS: 246 10:53:37 -106.946508 1.443082 BFGS: 247 10:53:37 -106.951169 1.435436 BFGS: 248 10:53:37 -106.956498 1.426840 BFGS: 249 10:53:37 -106.962758 1.417888 BFGS: 250 10:53:37 -106.969860 1.406701 BFGS: 251 10:53:37 -106.977929 1.393792 BFGS: 252 10:53:37 -106.986956 1.378658 BFGS: 253 10:53:37 -106.997015 1.361546 BFGS: 254 10:53:37 -107.008126 1.342311 BFGS: 255 10:53:37 -107.020342 1.321064 BFGS: 256 10:53:37 -107.033694 1.297781 BFGS: 257 10:53:37 -107.048222 1.272530 BFGS: 258 10:53:37 -107.063958 1.245333 BFGS: 259 10:53:37 -107.080936 1.216240 BFGS: 260 10:53:37 -107.099181 1.185289 BFGS: 261 10:53:37 -107.118719 1.152523 BFGS: 262 10:53:37 -107.139572 1.127792 BFGS: 263 10:53:37 -107.161758 1.111074 BFGS: 264 10:53:37 -107.185287 1.097703 BFGS: 265 10:53:37 -107.210170 1.094224 BFGS: 266 10:53:37 -107.236407 1.089902 BFGS: 267 10:53:37 -107.263993 1.084710 BFGS: 268 10:53:37 -107.292918 1.078622 BFGS: 269 10:53:37 -107.323161 1.071614 BFGS: 270 10:53:38 -107.354691 1.063663 BFGS: 271 10:53:38 -107.387469 1.054748 BFGS: 272 10:53:38 -107.421440 1.044851 BFGS: 273 10:53:38 -107.456539 1.033957 BFGS: 274 10:53:38 -107.492683 1.022056 BFGS: 275 10:53:38 -107.529772 1.009143 BFGS: 276 10:53:38 -107.567679 0.995219 BFGS: 277 10:53:38 -107.606127 0.980332 BFGS: 278 10:53:38 -107.645144 0.964477 BFGS: 279 10:53:38 -107.684731 0.947727 BFGS: 280 10:53:38 -107.724909 0.930092 BFGS: 281 10:53:38 -107.765671 0.911630 BFGS: 282 10:53:38 -107.807028 0.892355 BFGS: 283 10:53:38 -107.848972 0.872324 BFGS: 284 10:53:38 -107.891509 0.851555 BFGS: 285 10:53:38 -107.934628 0.830109 BFGS: 286 10:53:38 -107.978337 0.808007 BFGS: 287 10:53:38 -108.022621 0.785315 BFGS: 288 10:53:38 -108.067489 0.762058 BFGS: 289 10:53:38 -108.112927 0.738560 BFGS: 290 10:53:38 -108.158943 0.728883 BFGS: 291 10:53:38 -108.205518 0.717468 BFGS: 292 10:53:38 -108.252663 0.704185 BFGS: 293 10:53:38 -108.300353 0.689062 BFGS: 294 10:53:38 -108.348595 0.671951 BFGS: 295 10:53:38 -108.397350 0.699199 BFGS: 296 10:53:38 -108.446622 0.731364 BFGS: 297 10:53:38 -108.496346 0.757845 BFGS: 298 10:53:38 -108.546531 0.779439 BFGS: 299 10:53:38 -108.597069 0.794115 BFGS: 300 10:53:38 -108.647984 0.803620 BFGS: 301 10:53:38 -108.697208 0.805178 BFGS: 302 10:53:38 -108.743624 0.803143 BFGS: 303 10:53:38 -108.787307 0.792756 BFGS: 304 10:53:38 -108.828809 0.781346 BFGS: 305 10:53:38 -108.867973 0.760515 BFGS: 306 10:53:38 -108.905490 0.743306 BFGS: 307 10:53:38 -108.940842 0.713598 BFGS: 308 10:53:38 -108.975025 0.695451 BFGS: 309 10:53:38 -109.007049 0.657472 BFGS: 310 10:53:38 -109.038552 0.643328 BFGS: 311 10:53:38 -109.067738 0.597814 BFGS: 312 10:53:38 -109.096929 0.587795 BFGS: 313 10:53:38 -109.123876 0.541976 BFGS: 314 10:53:39 -109.150885 0.528987 BFGS: 315 10:53:39 -109.176206 0.490994 BFGS: 316 10:53:39 -109.201392 0.473833 BFGS: 317 10:53:39 -109.225483 0.444114 BFGS: 318 10:53:39 -109.249367 0.426490 BFGS: 319 10:53:39 -109.272598 0.403733 BFGS: 320 10:53:39 -109.295702 0.388691 BFGS: 321 10:53:39 -109.318505 0.372439 BFGS: 322 10:53:39 -109.341364 0.361943 BFGS: 323 10:53:39 -109.364247 0.352421 BFGS: 324 10:53:39 -109.387427 0.347904 BFGS: 325 10:53:39 -109.410948 0.345762 BFGS: 326 10:53:39 -109.435036 0.348513 BFGS: 327 10:53:39 -109.459766 0.354714 BFGS: 328 10:53:39 -109.485314 0.366043 BFGS: 329 10:53:39 -109.511746 0.381699 BFGS: 330 10:53:39 -109.539169 0.402786 BFGS: 331 10:53:39 -109.567588 0.428780 BFGS: 332 10:53:39 -109.596995 0.460245 BFGS: 333 10:53:39 -109.627280 0.496686 BFGS: 334 10:53:39 -109.658322 0.538180 BFGS: 335 10:53:39 -109.689975 0.584100 BFGS: 336 10:53:39 -109.722089 0.634049 BFGS: 337 10:53:39 -109.754415 0.687949 BFGS: 338 10:53:39 -109.786422 0.743061 BFGS: 339 10:53:39 -109.818397 0.802103 BFGS: 340 10:53:39 -109.850106 0.857699 BFGS: 341 10:53:39 -109.881547 0.913628 BFGS: 342 10:53:39 -109.912494 0.961593 BFGS: 343 10:53:39 -109.942983 1.005417 BFGS: 344 10:53:39 -109.973100 1.032370 BFGS: 345 10:53:39 -110.003194 1.046174 BFGS: 346 10:53:39 -110.033380 1.018615 BFGS: 347 10:53:39 -110.062196 0.963436 BFGS: 348 10:53:39 -110.089582 0.869809 BFGS: 349 10:53:39 -110.124270 0.788372 BFGS: 350 10:53:39 -110.161086 0.839946 BFGS: 351 10:53:39 -110.216865 0.788315 BFGS: 352 10:53:39 -110.258049 0.771839 BFGS: 353 10:53:39 -110.297804 0.738303 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BFGS: 779 10:53:49 -110.388447 1.456339 BFGS: 780 10:53:49 -110.387824 1.437678 BFGS: 781 10:53:49 -110.387090 1.434985 BFGS: 782 10:53:49 -110.386356 1.439373 BFGS: 783 10:53:49 -110.385623 1.432311 BFGS: 784 10:53:49 -110.384890 1.430410 BFGS: 785 10:53:49 -110.384171 1.486434 BFGS: 786 10:53:49 -110.383446 1.467096 BFGS: 787 10:53:49 -110.382738 1.429441 BFGS: 788 10:53:49 -110.382022 1.430348 BFGS: 789 10:53:49 -110.381301 1.446823 BFGS: 790 10:53:49 -110.380576 1.447911 BFGS: 791 10:53:49 -110.379848 1.473224 BFGS: 792 10:53:49 -110.379130 1.447524 BFGS: 793 10:53:49 -110.378408 1.444836 BFGS: 794 10:53:49 -110.377579 1.640212 BFGS: 795 10:53:49 -110.377086 1.492845 BFGS: 796 10:53:49 -110.376424 1.471377 BFGS: 797 10:53:50 -110.375788 1.462523 BFGS: 798 10:53:50 -110.375095 1.468429 BFGS: 799 10:53:50 -110.374401 1.473812 BFGS: 800 10:53:50 -110.373443 1.677526 BFGS: 801 10:53:50 -110.373022 1.488823 BFGS: 802 10:53:50 -110.372336 1.492571 BFGS: 803 10:53:50 -110.371641 1.528732 BFGS: 804 10:53:50 -110.370982 1.490242 BFGS: 805 10:53:50 -110.370303 1.479535 BFGS: 806 10:53:50 -110.369600 1.441486 BFGS: 807 10:53:50 -110.368954 1.454270 BFGS: 808 10:53:50 -110.368274 1.450264 BFGS: 809 10:53:50 -110.367590 1.455847 BFGS: 810 10:53:50 -110.366914 1.450695 BFGS: 811 10:53:50 -110.366233 1.450001 BFGS: 812 10:53:50 -110.364728 1.609780 BFGS: 813 10:53:50 -110.364875 1.448546 BFGS: 814 10:53:50 -110.364198 1.451316 BFGS: 815 10:53:50 -110.363523 1.461653 BFGS: 816 10:53:50 -110.362848 1.453844 BFGS: 817 10:53:50 -110.362176 1.449477 BFGS: 818 10:53:50 -110.361503 1.453766 BFGS: 819 10:53:50 -110.360839 1.448070 BFGS: 820 10:53:50 -110.360171 1.447749 BFGS: 821 10:53:50 -110.359421 1.518912 BFGS: 822 10:53:50 -110.358840 1.455760 BFGS: 823 10:53:50 -110.358177 1.458099 BFGS: 824 10:53:50 -110.357514 1.465343 BFGS: 825 10:53:50 -110.356851 1.455491 BFGS: 826 10:53:50 -110.356190 1.454171 BFGS: 827 10:53:50 -110.355512 1.485055 BFGS: 828 10:53:50 -110.354871 1.454777 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0.821243 BFGS: 6990 10:56:10 -109.932392 0.822534 BFGS: 6991 10:56:10 -109.932342 0.821785 BFGS: 6992 10:56:10 -109.932292 0.822867 BFGS: 6993 10:56:10 -109.932242 0.822515 BFGS: 6994 10:56:10 -109.932192 0.823408 BFGS: 6995 10:56:10 -109.932142 0.823091 BFGS: 6996 10:56:10 -109.932092 0.824127 BFGS: 6997 10:56:10 -109.932042 0.823423 BFGS: 6998 10:56:10 -109.931992 0.824726 BFGS: 6999 10:56:10 -109.931942 0.823943 BFGS: 7000 10:56:10 -109.931892 0.825041 BFGS: 7001 10:56:10 -109.931842 0.824683 BFGS: 7002 10:56:10 -109.931792 0.825569 BFGS: 7003 10:56:10 -109.931742 0.825279 BFGS: 7004 10:56:10 -109.931692 0.826287 BFGS: 7005 10:56:10 -109.931642 0.825606 BFGS: 7006 10:56:10 -109.931592 0.826922 BFGS: 7007 10:56:10 -109.931542 0.826098 BFGS: 7008 10:56:10 -109.931492 0.827217 BFGS: 7009 10:56:10 -109.931442 0.826849 BFGS: 7010 10:56:10 -109.931392 0.827729 BFGS: 7011 10:56:10 -109.931342 0.827469 BFGS: 7012 10:56:10 -109.931292 0.828444 BFGS: 7013 10:56:10 -109.931242 0.827792 BFGS: 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1.286087 BFGS: 8596 10:56:46 -109.852881 1.286189 BFGS: 8597 10:56:46 -109.852832 1.286726 BFGS: 8598 10:56:46 -109.852783 1.286778 BFGS: 8599 10:56:46 -109.852734 1.287333 BFGS: 8600 10:56:46 -109.852685 1.287401 BFGS: 8601 10:56:46 -109.852635 1.287924 BFGS: 8602 10:56:46 -109.852586 1.288039 BFGS: 8603 10:56:46 -109.852537 1.288544 BFGS: 8604 10:56:46 -109.852488 1.288647 BFGS: 8605 10:56:46 -109.852439 1.289184 BFGS: 8606 10:56:46 -109.852390 1.289236 BFGS: 8607 10:56:46 -109.852341 1.289791 BFGS: 8608 10:56:46 -109.852291 1.289858 BFGS: 8609 10:56:46 -109.852242 1.290382 BFGS: 8610 10:56:46 -109.852193 1.290497 BFGS: 8611 10:56:46 -109.852144 1.291002 BFGS: 8612 10:56:46 -109.852095 1.291106 BFGS: 8613 10:56:46 -109.852046 1.291642 BFGS: 8614 10:56:46 -109.851997 1.291695 BFGS: 8615 10:56:46 -109.851948 1.292250 BFGS: 8616 10:56:46 -109.851898 1.292316 BFGS: 8617 10:56:46 -109.851849 1.292840 BFGS: 8618 10:56:46 -109.851800 1.292955 BFGS: 8619 10:56:46 -109.851751 1.293460 BFGS: 8620 10:56:46 -109.851702 1.293565 BFGS: 8621 10:56:46 -109.851653 1.294100 BFGS: 8622 10:56:47 -109.851604 1.294153 BFGS: 8623 10:56:47 -109.851555 1.294709 BFGS: 8624 10:56:47 -109.851506 1.294774 BFGS: 8625 10:56:47 -109.851456 1.295298 BFGS: 8626 10:56:47 -109.851407 1.295413 BFGS: 8627 10:56:47 -109.851358 1.295917 BFGS: 8628 10:56:47 -109.851309 1.296024 BFGS: 8629 10:56:47 -109.851260 1.296557 BFGS: 8630 10:56:47 -109.851211 1.296612 BFGS: 8631 10:56:47 -109.851162 1.297168 BFGS: 8632 10:56:47 -109.851113 1.297231 BFGS: 8633 10:56:47 -109.851063 1.297756 BFGS: 8634 10:56:47 -109.851014 1.297871 BFGS: 8635 10:56:47 -109.850965 1.298375 BFGS: 8636 10:56:47 -109.850916 1.298483 BFGS: 8637 10:56:47 -109.850867 1.299015 BFGS: 8638 10:56:47 -109.850818 1.299070 BFGS: 8639 10:56:47 -109.850769 1.299627 BFGS: 8640 10:56:47 -109.850720 1.299689 BFGS: 8641 10:56:47 -109.850671 1.300215 BFGS: 8642 10:56:47 -109.850621 1.300329 BFGS: 8643 10:56:47 -109.850572 1.300832 BFGS: 8644 10:56:47 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1.308319 BFGS: 8669 10:56:48 -109.849296 1.308847 BFGS: 8670 10:56:48 -109.849246 1.308906 BFGS: 8671 10:56:48 -109.849197 1.309463 BFGS: 8672 10:56:48 -109.849148 1.309520 BFGS: 8673 10:56:48 -109.849099 1.310049 BFGS: 8674 10:56:48 -109.849050 1.310162 BFGS: 8675 10:56:48 -109.849001 1.310663 BFGS: 8676 10:56:48 -109.848952 1.310779 BFGS: 8677 10:56:48 -109.848903 1.311305 BFGS: 8678 10:56:48 -109.848854 1.311365 BFGS: 8679 10:56:48 -109.848804 1.311922 BFGS: 8680 10:56:48 -109.848755 1.311978 BFGS: 8681 10:56:48 -109.848706 1.312507 BFGS: 8682 10:56:48 -109.848657 1.312620 BFGS: 8683 10:56:48 -109.848608 1.313121 BFGS: 8684 10:56:48 -109.848559 1.313238 BFGS: 8685 10:56:48 -109.848510 1.313763 BFGS: 8686 10:56:48 -109.848461 1.313824 BFGS: 8687 10:56:48 -109.848412 1.314381 BFGS: 8688 10:56:48 -109.848363 1.314436 BFGS: 8689 10:56:48 -109.848314 1.314966 BFGS: 8690 10:56:48 -109.848264 1.315079 BFGS: 8691 10:56:48 -109.848215 1.315579 BFGS: 8692 10:56:48 -109.848166 1.315697 BFGS: 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1.330968 BFGS: 8742 10:56:49 -109.845712 1.331039 BFGS: 8743 10:56:49 -109.845663 1.331598 BFGS: 8744 10:56:49 -109.845614 1.331643 BFGS: 8745 10:56:49 -109.845565 1.332179 BFGS: 8746 10:56:49 -109.845516 1.332287 BFGS: 8747 10:56:49 -109.845467 1.332785 BFGS: 8748 10:56:49 -109.845418 1.332914 BFGS: 8749 10:56:49 -109.845368 1.333426 BFGS: 8750 10:56:49 -109.845319 1.333499 BFGS: 8751 10:56:49 -109.845270 1.334058 BFGS: 8752 10:56:49 -109.845221 1.334101 BFGS: 8753 10:56:49 -109.845172 1.334639 BFGS: 8754 10:56:50 -109.845123 1.334745 BFGS: 8755 10:56:50 -109.845074 1.335243 BFGS: 8756 10:56:50 -109.845025 1.335374 BFGS: 8757 10:56:50 -109.844976 1.335884 BFGS: 8758 10:56:50 -109.844927 1.335959 BFGS: 8759 10:56:50 -109.844878 1.336517 BFGS: 8760 10:56:50 -109.844829 1.336559 BFGS: 8761 10:56:50 -109.844780 1.337098 BFGS: 8762 10:56:50 -109.844731 1.337204 BFGS: 8763 10:56:50 -109.844681 1.337702 BFGS: 8764 10:56:50 -109.844632 1.337834 BFGS: 8765 10:56:50 -109.844583 1.338342 BFGS: 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1.690214 BFGS: 9910 10:57:16 -109.788607 1.690354 BFGS: 9911 10:57:16 -109.788559 1.690845 BFGS: 9912 10:57:16 -109.788510 1.690953 BFGS: 9913 10:57:16 -109.788461 1.691472 BFGS: 9914 10:57:16 -109.788412 1.691559 BFGS: 9915 10:57:16 -109.788364 1.692069 BFGS: 9916 10:57:16 -109.788315 1.692192 BFGS: 9917 10:57:16 -109.788266 1.692677 BFGS: 9918 10:57:16 -109.788218 1.692817 BFGS: 9919 10:57:16 -109.788169 1.693307 BFGS: 9920 10:57:16 -109.788120 1.693416 BFGS: 9921 10:57:16 -109.788071 1.693934 BFGS: 9922 10:57:16 -109.788023 1.694022 BFGS: 9923 10:57:16 -109.787974 1.694532 BFGS: 9924 10:57:16 -109.787925 1.694654 BFGS: 9925 10:57:16 -109.787876 1.695139 BFGS: 9926 10:57:16 -109.787828 1.695280 BFGS: 9927 10:57:16 -109.787779 1.695769 BFGS: 9928 10:57:16 -109.787730 1.695880 BFGS: 9929 10:57:16 -109.787682 1.696397 BFGS: 9930 10:57:16 -109.787633 1.696484 BFGS: 9931 10:57:16 -109.787584 1.696995 BFGS: 9932 10:57:16 -109.787535 1.697116 BFGS: 9933 10:57:16 -109.787487 1.697601 BFGS: 9934 10:57:16 -109.787438 1.697742 BFGS: 9935 10:57:16 -109.787389 1.698231 BFGS: 9936 10:57:16 -109.787341 1.698343 BFGS: 9937 10:57:16 -109.787292 1.698860 BFGS: 9938 10:57:16 -109.787243 1.698946 BFGS: 9939 10:57:16 -109.787194 1.699458 BFGS: 9940 10:57:16 -109.787146 1.699578 BFGS: 9941 10:57:16 -109.787097 1.700064 BFGS: 9942 10:57:16 -109.787048 1.700205 BFGS: 9943 10:57:16 -109.786999 1.700693 BFGS: 9944 10:57:16 -109.786951 1.700806 BFGS: 9945 10:57:16 -109.786902 1.701322 BFGS: 9946 10:57:16 -109.786853 1.701409 BFGS: 9947 10:57:16 -109.786805 1.701921 BFGS: 9948 10:57:16 -109.786756 1.702040 BFGS: 9949 10:57:17 -109.786707 1.702526 BFGS: 9950 10:57:17 -109.786658 1.702668 BFGS: 9951 10:57:17 -109.786610 1.703155 BFGS: 9952 10:57:17 -109.786561 1.703269 BFGS: 9953 10:57:17 -109.786512 1.703785 BFGS: 9954 10:57:17 -109.786464 1.703871 BFGS: 9955 10:57:17 -109.786415 1.704384 BFGS: 9956 10:57:17 -109.786366 1.704502 BFGS: 9957 10:57:17 -109.786317 1.704988 BFGS: 9958 10:57:17 -109.786269 1.705131 BFGS: 9959 10:57:17 -109.786220 1.705617 BFGS: 9960 10:57:17 -109.786171 1.705732 BFGS: 9961 10:57:17 -109.786123 1.706248 BFGS: 9962 10:57:17 -109.786074 1.706334 BFGS: 9963 10:57:17 -109.786025 1.706847 BFGS: 9964 10:57:17 -109.785976 1.706964 BFGS: 9965 10:57:17 -109.785928 1.707451 BFGS: 9966 10:57:17 -109.785879 1.707593 BFGS: 9967 10:57:17 -109.785830 1.708079 BFGS: 9968 10:57:17 -109.785782 1.708196 BFGS: 9969 10:57:17 -109.785733 1.708710 BFGS: 9970 10:57:17 -109.785684 1.708796 BFGS: 9971 10:57:17 -109.785635 1.709310 BFGS: 9972 10:57:17 -109.785587 1.709426 BFGS: 9973 10:57:17 -109.785538 1.709913 BFGS: 9974 10:57:17 -109.785489 1.710056 BFGS: 9975 10:57:17 -109.785441 1.710541 BFGS: 9976 10:57:17 -109.785392 1.710659 BFGS: 9977 10:57:17 -109.785343 1.711173 BFGS: 9978 10:57:17 -109.785294 1.711259 BFGS: 9979 10:57:17 -109.785246 1.711774 BFGS: 9980 10:57:17 -109.785197 1.711888 BFGS: 9981 10:57:17 -109.785148 1.712376 BFGS: 9982 10:57:17 -109.785100 1.712519 BFGS: 9983 10:57:17 -109.785051 1.713003 BFGS: 9984 10:57:17 -109.785002 1.713122 BFGS: 9985 10:57:17 -109.784953 1.713635 BFGS: 9986 10:57:17 -109.784905 1.713722 BFGS: 9987 10:57:17 -109.784856 1.714237 BFGS: 9988 10:57:17 -109.784807 1.714350 BFGS: 9989 10:57:17 -109.784759 1.714838 BFGS: 9990 10:57:17 -109.784710 1.714981 BFGS: 9991 10:57:17 -109.784661 1.715465 BFGS: 9992 10:57:17 -109.784612 1.715585 BFGS: 9993 10:57:17 -109.784564 1.716098 BFGS: 9994 10:57:18 -109.784515 1.716184 BFGS: 9995 10:57:18 -109.784466 1.716700 BFGS: 9996 10:57:18 -109.784418 1.716812 BFGS: 9997 10:57:18 -109.784369 1.717301 BFGS: 9998 10:57:18 -109.784320 1.717444 BFGS: 9999 10:57:18 -109.784272 1.717927 BFGS: 10000 10:57:18 -109.784223 1.718049 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.550954468538775 eV/Angstrom Maximum stress component: 0.06641212326720987 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[6.00170515e-26 4.91391276e-01 1.86732194e-01] [0.00000000e+00 8.60872361e-03 6.86732194e-01] [0.00000000e+00 9.91391276e-01 3.13267806e-01] [0.00000000e+00 5.08608724e-01 8.13267806e-01] [5.00000000e-01 9.91391276e-01 1.86732194e-01] [5.00000000e-01 5.08608724e-01 6.86732194e-01] [5.00000000e-01 4.91391276e-01 3.13267806e-01] [5.00000000e-01 8.60872361e-03 8.13267806e-01] [6.20508428e-01 8.73522136e-01 9.77229468e-01] [3.79491572e-01 6.26477864e-01 4.77229468e-01] [3.79491572e-01 3.73522136e-01 5.22770532e-01] [6.20508428e-01 1.26477864e-01 2.27705317e-02] [1.20508428e-01 3.73522136e-01 9.77229468e-01] [8.79491572e-01 1.26477864e-01 4.77229468e-01] [8.79491572e-01 8.73522136e-01 5.22770532e-01] [1.20508428e-01 6.26477864e-01 2.27705317e-02] [3.79491572e-01 1.26477864e-01 2.27705317e-02] [6.20508428e-01 3.73522136e-01 5.22770532e-01] [6.20508428e-01 6.26477864e-01 4.77229468e-01] [3.79491572e-01 8.73522136e-01 9.77229468e-01] [8.79491572e-01 6.26477864e-01 2.27705317e-02] [1.20508428e-01 8.73522136e-01 5.22770532e-01] [1.20508428e-01 1.26477864e-01 4.77229468e-01] [8.79491572e-01 3.73522136e-01 9.77229468e-01] [8.11731549e-01 1.37774706e-16 7.91391268e-17] [1.88268451e-01 5.00000000e-01 5.00000000e-01] [3.11731549e-01 5.00000000e-01 7.91391268e-17] [6.88268451e-01 1.37774706e-16 5.00000000e-01] [1.88268451e-01 1.37774706e-16 7.91391268e-17] [8.11731549e-01 5.00000000e-01 5.00000000e-01] [6.88268451e-01 5.00000000e-01 7.91391268e-17] [3.11731549e-01 1.37774706e-16 5.00000000e-01] [2.50000000e-01 2.28716058e-01 2.50000000e-01] [7.50000000e-01 2.71283942e-01 7.50000000e-01] [7.50000000e-01 7.28716058e-01 2.50000000e-01] [2.50000000e-01 7.71283942e-01 7.50000000e-01] [7.50000000e-01 7.71283942e-01 7.50000000e-01] [2.50000000e-01 7.28716058e-01 2.50000000e-01] [2.50000000e-01 2.71283942e-01 7.50000000e-01] [7.50000000e-01 2.28716058e-01 2.50000000e-01] [8.02105214e-37 2.17052736e-01 9.00789754e-01] [0.00000000e+00 2.82947264e-01 4.00789754e-01] [0.00000000e+00 7.17052736e-01 5.99210246e-01] [0.00000000e+00 7.82947264e-01 9.92102461e-02] [5.00000000e-01 7.17052736e-01 9.00789754e-01] [5.00000000e-01 7.82947264e-01 4.00789754e-01] [5.00000000e-01 2.17052736e-01 5.99210246e-01] [5.00000000e-01 2.82947264e-01 9.92102461e-02]] cellpar = Cell([[11.882400956730747, -5.148771715348746e-36, 0.0], [1.4408143343193448e-35, 10.777331715578507, 0.0], [0.0, 0.0, 6.983445933765908]]) forces = [[ 1.87471239e-29 5.83401096e-01 1.28723515e+00] [-1.87471239e-29 -5.83401096e-01 1.28723515e+00] [ 7.79945058e-37 5.83401096e-01 -1.28723515e+00] [-7.79945058e-37 -5.83401096e-01 -1.28723515e+00] [ 7.79945058e-37 5.83401096e-01 1.28723515e+00] [-7.79945058e-37 -5.83401096e-01 1.28723515e+00] [ 7.79945058e-37 5.83401096e-01 -1.28723515e+00] [-7.79945058e-37 -5.83401096e-01 -1.28723515e+00] [ 2.00629257e-01 -1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 -1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 -1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 -1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 1.55095447e+00 6.67007786e-01] [-2.00629257e-01 1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 -1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 -1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 -1.55095447e+00 6.67007786e-01] [ 2.00629257e-01 1.55095447e+00 -6.67007786e-01] [-2.00629257e-01 -1.55095447e+00 -6.67007786e-01] [ 3.21168261e-01 -1.08823240e-27 -1.41029568e-27] [-3.21168261e-01 -5.44116202e-28 -7.05147838e-28] [ 3.21168261e-01 -1.08823240e-27 -7.05147838e-28] [-3.21168261e-01 -1.08823240e-27 -1.41029568e-27] [-3.21168261e-01 -1.08823240e-27 7.05147838e-28] [ 3.21168261e-01 -1.08823240e-27 -1.41029568e-27] [-3.21168261e-01 -1.08823240e-27 1.41029568e-27] [ 3.21168261e-01 -1.08823240e-27 -1.41029568e-27] [-1.19981588e-27 -8.03355071e-01 -7.05147838e-28] [ 2.84956272e-27 8.03355071e-01 2.82059135e-27] [ 2.99953969e-28 -8.03355071e-01 7.05147838e-28] [ 2.39963176e-27 8.03355071e-01 0.00000000e+00] [ 2.99953971e-28 8.03355071e-01 7.05147838e-28] [-1.79972382e-27 -8.03355071e-01 0.00000000e+00] [-1.79972382e-27 8.03355071e-01 -1.41029568e-27] [-5.99907942e-28 -8.03355071e-01 0.00000000e+00] [ 7.49884909e-29 -1.30498524e+00 1.06656137e+00] [ 1.12482741e-28 1.30498524e+00 1.06656137e+00] [ 7.49884909e-29 -1.30498524e+00 -1.06656137e+00] [ 1.12482741e-28 1.30498524e+00 -1.06656137e+00] [-1.74462612e-36 -1.30498524e+00 1.06656137e+00] [ 1.74462612e-36 1.30498524e+00 1.06656137e+00] [-1.74462612e-36 -1.30498524e+00 -1.06656137e+00] [ 1.74462612e-36 1.30498524e+00 -1.06656137e+00]] stress = [-6.64121233e-02 2.50860579e-02 -3.40582926e-02 0.00000000e+00 0.00000000e+00 1.16375393e-37] energy per atom = -2.2871713086277956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0