element(s): ['Li'] AFLOW prototype label: A_cI16_220_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8469', '0.24794728'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.24794728 0.24794728 0.24794728]] spacegroup = 220 cell = [[6.8469, 0, 0], [0, 6.8469, 0], [0, 0, 6.8469]] ========================================= Step Time Energy fmax BFGS: 0 15:54:52 -26.349812 0.127560 BFGS: 1 15:54:52 -26.353969 0.127360 BFGS: 2 15:54:52 -26.435472 0.187375 BFGS: 3 15:54:52 -26.596684 0.146369 BFGS: 4 15:54:52 -26.691529 0.168202 BFGS: 5 15:54:52 -26.737619 0.178570 BFGS: 6 15:54:52 -26.778127 0.180650 BFGS: 7 15:54:52 -26.811162 0.174811 BFGS: 8 15:54:52 -26.834518 0.165234 BFGS: 9 15:54:52 -26.847368 0.154343 BFGS: 10 15:54:52 -26.853960 0.150375 BFGS: 11 15:54:52 -26.865488 0.140588 BFGS: 12 15:54:52 -26.883304 0.123773 BFGS: 13 15:54:52 -26.902465 0.106131 BFGS: 14 15:54:52 -26.923382 0.087710 BFGS: 15 15:54:52 -26.946370 0.068434 BFGS: 16 15:54:52 -26.971872 0.048055 BFGS: 17 15:54:52 -27.000744 0.043221 BFGS: 18 15:54:52 -27.034655 0.039025 BFGS: 19 15:54:52 -27.066378 0.027028 BFGS: 20 15:54:52 -27.080282 0.029537 BFGS: 21 15:54:52 -27.095096 0.019742 BFGS: 22 15:54:52 -27.109475 0.006399 BFGS: 23 15:54:52 -27.122340 0.002036 BFGS: 24 15:54:52 -27.135085 0.001670 BFGS: 25 15:54:52 -27.147871 0.000533 BFGS: 26 15:54:52 -27.160654 0.002670 BFGS: 27 15:54:52 -27.173478 0.003458 BFGS: 28 15:54:52 -27.186328 0.003492 BFGS: 29 15:54:52 -27.199252 0.002739 BFGS: 30 15:54:52 -27.212180 0.003066 BFGS: 31 15:54:52 -27.223884 0.014437 BFGS: 32 15:54:52 -27.237125 0.018579 BFGS: 33 15:54:52 -27.250988 0.007341 BFGS: 34 15:54:52 -27.264122 0.002794 BFGS: 35 15:54:52 -27.277158 0.001751 BFGS: 36 15:54:52 -27.290196 0.001060 BFGS: 37 15:54:52 -27.303233 0.001900 BFGS: 38 15:54:52 -27.316283 0.002161 BFGS: 39 15:54:52 -27.329313 0.004807 BFGS: 40 15:54:52 -27.342421 0.002884 BFGS: 41 15:54:52 -27.355506 0.003568 BFGS: 42 15:54:52 -27.368587 0.004530 BFGS: 43 15:54:52 -27.381692 0.004590 BFGS: 44 15:54:52 -27.394795 0.005207 BFGS: 45 15:54:52 -27.407320 0.018953 BFGS: 46 15:54:52 -27.421030 0.006039 BFGS: 47 15:54:52 -27.434161 0.006720 BFGS: 48 15:54:52 -27.447293 0.007381 BFGS: 49 15:54:52 -27.460426 0.007860 BFGS: 50 15:54:53 -27.472611 0.024529 BFGS: 51 15:54:53 -27.486867 0.008454 BFGS: 52 15:54:53 -27.500018 0.009290 BFGS: 53 15:54:53 -27.513262 0.006942 BFGS: 54 15:54:53 -27.526488 0.006193 BFGS: 55 15:54:53 -27.539801 0.006102 BFGS: 56 15:54:53 -27.553090 0.005239 BFGS: 57 15:54:53 -27.566358 0.001710 BFGS: 58 15:54:53 -27.579596 0.000828 BFGS: 59 15:54:53 -27.592832 0.002195 BFGS: 60 15:54:53 -27.606078 0.001110 BFGS: 61 15:54:53 -27.619330 0.001170 BFGS: 62 15:54:53 -27.631934 0.015322 BFGS: 63 15:54:53 -27.645852 0.001283 BFGS: 64 15:54:53 -27.659128 0.000681 BFGS: 65 15:54:53 -27.672406 0.000359 BFGS: 66 15:54:53 -27.685683 0.000837 BFGS: 67 15:54:53 -27.698966 0.001174 BFGS: 68 15:54:53 -27.712257 0.001913 BFGS: 69 15:54:53 -27.725551 0.001400 BFGS: 70 15:54:53 -27.738850 0.001378 BFGS: 71 15:54:53 -27.751182 0.014688 BFGS: 72 15:54:53 -27.765464 0.002609 BFGS: 73 15:54:53 -27.778782 0.003002 BFGS: 74 15:54:53 -27.792103 0.001703 BFGS: 75 15:54:53 -27.805434 0.002551 BFGS: 76 15:54:53 -27.818766 0.002247 BFGS: 77 15:54:53 -27.829940 0.033875 BFGS: 78 15:54:53 -27.845140 0.017170 BFGS: 79 15:54:53 -27.858761 0.002501 BFGS: 80 15:54:53 -27.872129 0.002868 BFGS: 81 15:54:53 -27.885494 0.000821 BFGS: 82 15:54:53 -27.898856 0.000443 BFGS: 83 15:54:53 -27.912218 0.000813 BFGS: 84 15:54:53 -27.925582 0.000895 BFGS: 85 15:54:53 -27.938947 0.001485 BFGS: 86 15:54:53 -27.952302 0.003764 BFGS: 87 15:54:53 -27.965682 0.002606 BFGS: 88 15:54:53 -27.979052 0.003197 BFGS: 89 15:54:53 -27.992423 0.003844 BFGS: 90 15:54:53 -28.005796 0.004326 BFGS: 91 15:54:53 -28.019170 0.004899 BFGS: 92 15:54:53 -28.032542 0.005547 BFGS: 93 15:54:53 -28.045923 0.006057 BFGS: 94 15:54:53 -28.059301 0.006634 BFGS: 95 15:54:53 -28.072678 0.007246 BFGS: 96 15:54:53 -28.086060 0.007776 BFGS: 97 15:54:53 -28.099442 0.008349 BFGS: 98 15:54:53 -28.112817 0.008964 BFGS: 99 15:54:53 -28.126209 0.009487 BFGS: 100 15:54:53 -28.139595 0.010057 BFGS: 101 15:54:53 -28.152980 0.010632 BFGS: 102 15:54:54 -28.166371 0.011184 BFGS: 103 15:54:54 -28.179761 0.011743 BFGS: 104 15:54:54 -28.193117 0.012377 BFGS: 105 15:54:54 -28.206554 0.012789 BFGS: 106 15:54:54 -28.219954 0.013304 BFGS: 107 15:54:54 -28.233386 0.020376 BFGS: 108 15:54:54 -28.246918 0.012594 BFGS: 109 15:54:54 -28.260506 0.012022 BFGS: 110 15:54:54 -28.274351 0.007836 BFGS: 111 15:54:54 -28.288010 0.008800 BFGS: 112 15:54:54 -28.301595 0.003172 BFGS: 113 15:54:54 -28.315089 0.000761 BFGS: 114 15:54:54 -28.328582 0.000806 BFGS: 115 15:54:54 -28.342078 0.000638 BFGS: 116 15:54:54 -28.355533 0.008217 BFGS: 117 15:54:54 -28.368888 0.017142 BFGS: 118 15:54:54 -28.382588 0.000942 BFGS: 119 15:54:54 -28.396094 0.001529 BFGS: 120 15:54:54 -28.409601 0.002100 BFGS: 121 15:54:54 -28.423109 0.002670 BFGS: 122 15:54:54 -28.436618 0.003222 BFGS: 123 15:54:54 -28.450127 0.003794 BFGS: 124 15:54:54 -28.463640 0.004339 BFGS: 125 15:54:54 -28.477094 0.011858 BFGS: 126 15:54:54 -28.490675 0.004750 BFGS: 127 15:54:54 -28.504208 0.005459 BFGS: 128 15:54:54 -28.517728 0.005985 BFGS: 129 15:54:54 -28.531289 0.005853 BFGS: 130 15:54:54 -28.544929 0.010130 BFGS: 131 15:54:54 -28.558527 0.005087 BFGS: 132 15:54:54 -28.572116 0.002002 BFGS: 133 15:54:54 -28.585682 0.000721 BFGS: 134 15:54:54 -28.599251 0.001508 BFGS: 135 15:54:54 -28.612826 0.001217 BFGS: 136 15:54:54 -28.626388 0.002117 BFGS: 137 15:54:54 -28.639984 0.001656 BFGS: 138 15:54:54 -28.653573 0.000826 BFGS: 139 15:54:54 -28.667157 0.001344 BFGS: 140 15:54:54 -28.680755 0.000944 BFGS: 141 15:54:54 -28.694353 0.000814 BFGS: 142 15:54:54 -28.707914 0.003056 BFGS: 143 15:54:54 -28.721558 0.001037 BFGS: 144 15:54:54 -28.735169 0.000727 BFGS: 145 15:54:54 -28.748781 0.000773 BFGS: 146 15:54:54 -28.762397 0.000879 BFGS: 147 15:54:54 -28.776017 0.000888 BFGS: 148 15:54:54 -28.788570 0.015267 BFGS: 149 15:54:54 -28.803267 0.001136 BFGS: 150 15:54:54 -28.816902 0.000629 BFGS: 151 15:54:54 -28.830540 0.000139 BFGS: 152 15:54:54 -28.844177 0.000687 BFGS: 153 15:54:54 -28.857817 0.001063 BFGS: 154 15:54:55 -28.871463 0.001097 BFGS: 155 15:54:55 -28.884862 0.007830 BFGS: 156 15:54:55 -28.898768 0.001175 BFGS: 157 15:54:55 -28.912429 0.000739 BFGS: 158 15:54:55 -28.926093 0.000345 BFGS: 159 15:54:55 -28.939757 0.000787 BFGS: 160 15:54:55 -28.953424 0.000988 BFGS: 161 15:54:55 -28.967102 0.000365 BFGS: 162 15:54:55 -28.980777 0.000714 BFGS: 163 15:54:55 -28.994455 0.001018 BFGS: 164 15:54:55 -29.008142 0.000685 BFGS: 165 15:54:55 -29.021832 0.000517 BFGS: 166 15:54:55 -29.035522 0.000839 BFGS: 167 15:54:55 -29.049216 0.000966 BFGS: 168 15:54:55 -29.062905 0.001828 BFGS: 169 15:54:55 -29.076619 0.000976 BFGS: 170 15:54:55 -29.090328 0.000792 BFGS: 171 15:54:55 -29.104025 0.001928 BFGS: 172 15:54:55 -29.117751 0.001004 BFGS: 173 15:54:55 -29.131471 0.000788 BFGS: 174 15:54:55 -29.145185 0.001556 BFGS: 175 15:54:55 -29.158918 0.000978 BFGS: 176 15:54:55 -29.172649 0.000814 BFGS: 177 15:54:55 -29.186361 0.002338 BFGS: 178 15:54:55 -29.200117 0.001025 BFGS: 179 15:54:55 -29.213860 0.000768 BFGS: 180 15:54:55 -29.227601 0.001170 BFGS: 181 15:54:55 -29.241352 0.000945 BFGS: 182 15:54:55 -29.255104 0.000852 BFGS: 183 15:54:55 -29.268760 0.004831 BFGS: 184 15:54:55 -29.282618 0.001093 BFGS: 185 15:54:55 -29.296384 0.000701 BFGS: 186 15:54:55 -29.310152 0.000464 BFGS: 187 15:54:55 -29.323921 0.000826 BFGS: 188 15:54:55 -29.337694 0.000968 BFGS: 189 15:54:55 -29.351466 0.001493 BFGS: 190 15:54:55 -29.365254 0.000954 BFGS: 191 15:54:55 -29.379041 0.000823 BFGS: 192 15:54:55 -29.392791 0.003103 BFGS: 193 15:54:55 -29.406621 0.001062 BFGS: 194 15:54:55 -29.420420 0.000745 BFGS: 195 15:54:55 -29.434220 0.000798 BFGS: 196 15:54:55 -29.448024 0.000900 BFGS: 197 15:54:55 -29.461832 0.000907 BFGS: 198 15:54:55 -29.474555 0.015849 BFGS: 199 15:54:55 -29.489456 0.001163 BFGS: 200 15:54:55 -29.503280 0.000644 BFGS: 201 15:54:55 -29.517104 0.000142 BFGS: 202 15:54:55 -29.530929 0.000703 BFGS: 203 15:54:55 -29.544756 0.001089 BFGS: 204 15:54:55 -29.558590 0.001104 BFGS: 205 15:54:55 -29.571342 0.015573 BFGS: 206 15:54:55 -29.586268 0.001188 BFGS: 207 15:54:56 -29.600117 0.000677 BFGS: 208 15:54:56 -29.613968 0.000388 BFGS: 209 15:54:56 -29.627818 0.000722 BFGS: 210 15:54:56 -29.641671 0.001093 BFGS: 211 15:54:56 -29.655532 0.001036 BFGS: 212 15:54:56 -29.668935 0.010385 BFGS: 213 15:54:56 -29.683262 0.001150 BFGS: 214 15:54:56 -29.697137 0.000665 BFGS: 215 15:54:56 -29.711013 0.000222 BFGS: 216 15:54:56 -29.724889 0.000749 BFGS: 217 15:54:56 -29.738769 0.001060 BFGS: 218 15:54:56 -29.752658 0.000685 BFGS: 219 15:54:56 -29.766548 0.000464 BFGS: 220 15:54:56 -29.780439 0.000849 BFGS: 221 15:54:56 -29.794335 0.000988 BFGS: 222 15:54:56 -29.808228 0.001663 BFGS: 223 15:54:56 -29.822140 0.000981 BFGS: 224 15:54:56 -29.836050 0.000825 BFGS: 225 15:54:56 -29.849936 0.002578 BFGS: 226 15:54:56 -29.863875 0.001059 BFGS: 227 15:54:56 -29.877796 0.000778 BFGS: 228 15:54:56 -29.891717 0.001066 BFGS: 229 15:54:56 -29.905644 0.000951 BFGS: 230 15:54:56 -29.919575 0.000886 BFGS: 231 15:54:56 -29.933259 0.007716 BFGS: 232 15:54:56 -29.947444 0.001147 BFGS: 233 15:54:56 -29.961389 0.000685 BFGS: 234 15:54:56 -29.975336 0.000292 BFGS: 235 15:54:56 -29.989282 0.000785 BFGS: 236 15:54:56 -30.003233 0.001044 BFGS: 237 15:54:56 -30.017193 0.000261 BFGS: 238 15:54:56 -30.031153 0.000408 BFGS: 239 15:54:56 -30.045116 0.000244 BFGS: 240 15:54:56 -30.059081 0.000833 BFGS: 241 15:54:56 -30.073050 0.001073 BFGS: 242 15:54:56 -30.087029 0.000073 BFGS: 243 15:54:56 -30.101006 0.000580 BFGS: 244 15:54:56 -30.114984 0.001106 BFGS: 245 15:54:56 -30.128965 0.001546 BFGS: 246 15:54:56 -30.142954 0.001562 BFGS: 247 15:54:56 -30.155922 0.015648 BFGS: 248 15:54:56 -30.170948 0.001178 BFGS: 249 15:54:56 -30.184952 0.000662 BFGS: 250 15:54:56 -30.198958 0.000172 BFGS: 251 15:54:56 -30.212964 0.000735 BFGS: 252 15:54:56 -30.226972 0.001101 BFGS: 253 15:54:56 -30.240988 0.000985 BFGS: 254 15:54:56 -30.254927 0.004460 BFGS: 255 15:54:56 -30.269028 0.001112 BFGS: 256 15:54:56 -30.283057 0.000734 BFGS: 257 15:54:56 -30.297088 0.000574 BFGS: 258 15:54:56 -30.311119 0.000879 BFGS: 259 15:54:57 -30.325156 0.000980 BFGS: 260 15:54:57 -30.339153 0.003364 BFGS: 261 15:54:57 -30.353240 0.001086 BFGS: 262 15:54:57 -30.367291 0.000762 BFGS: 263 15:54:57 -30.381342 0.000827 BFGS: 264 15:54:57 -30.395397 0.000931 BFGS: 265 15:54:57 -30.409456 0.000937 BFGS: 266 15:54:57 -30.422393 0.016515 BFGS: 267 15:54:57 -30.437583 0.001201 BFGS: 268 15:54:57 -30.451658 0.000664 BFGS: 269 15:54:57 -30.465733 0.000146 BFGS: 270 15:54:57 -30.479809 0.000725 BFGS: 271 15:54:57 -30.493887 0.001124 BFGS: 272 15:54:57 -30.507972 0.001136 BFGS: 273 15:54:57 -30.520959 0.016373 BFGS: 274 15:54:57 -30.536152 0.001200 BFGS: 275 15:54:57 -30.550252 0.000667 BFGS: 276 15:54:57 -30.564353 0.000155 BFGS: 277 15:54:57 -30.578454 0.000732 BFGS: 278 15:54:57 -30.592558 0.001124 BFGS: 279 15:54:57 -30.606669 0.001099 BFGS: 280 15:54:57 -30.619672 0.016484 BFGS: 281 15:54:57 -30.634900 0.001205 BFGS: 282 15:54:57 -30.649026 0.000669 BFGS: 283 15:54:57 -30.663153 0.000154 BFGS: 284 15:54:57 -30.677279 0.000734 BFGS: 285 15:54:57 -30.691409 0.001129 BFGS: 286 15:54:57 -30.705545 0.001111 BFGS: 287 15:54:57 -30.718571 0.016542 BFGS: 288 15:54:57 -30.733828 0.001208 BFGS: 289 15:54:57 -30.747979 0.000671 BFGS: 290 15:54:57 -30.762132 0.000155 BFGS: 291 15:54:57 -30.776284 0.000736 BFGS: 292 15:54:57 -30.790439 0.001133 BFGS: 293 15:54:57 -30.804601 0.001113 BFGS: 294 15:54:57 -30.817648 0.016610 BFGS: 295 15:54:57 -30.832935 0.001213 BFGS: 296 15:54:57 -30.847112 0.000673 BFGS: 297 15:54:57 -30.861290 0.000155 BFGS: 298 15:54:57 -30.875468 0.000739 BFGS: 299 15:54:57 -30.889648 0.001137 BFGS: 300 15:54:57 -30.903836 0.001117 BFGS: 301 15:54:57 -30.916904 0.016676 BFGS: 302 15:54:57 -30.932221 0.001217 BFGS: 303 15:54:57 -30.946423 0.000675 BFGS: 304 15:54:57 -30.960627 0.000155 BFGS: 305 15:54:57 -30.974830 0.000741 BFGS: 306 15:54:57 -30.989037 0.001141 BFGS: 307 15:54:57 -31.003250 0.001121 BFGS: 308 15:54:57 -31.016340 0.016742 BFGS: 309 15:54:57 -31.031686 0.001221 BFGS: 310 15:54:57 -31.045914 0.000678 BFGS: 311 15:54:57 -31.060143 0.000156 BFGS: 312 15:54:58 -31.074372 0.000744 BFGS: 313 15:54:58 -31.088604 0.001145 BFGS: 314 15:54:58 -31.102842 0.001124 BFGS: 315 15:54:58 -31.115953 0.016807 BFGS: 316 15:54:58 -31.131329 0.001225 BFGS: 317 15:54:58 -31.145583 0.000680 BFGS: 318 15:54:58 -31.159837 0.000157 BFGS: 319 15:54:58 -31.174092 0.000746 BFGS: 320 15:54:58 -31.188349 0.001149 BFGS: 321 15:54:58 -31.202613 0.001128 BFGS: 322 15:54:58 -31.215745 0.016873 BFGS: 323 15:54:58 -31.231151 0.001229 BFGS: 324 15:54:58 -31.245430 0.000682 BFGS: 325 15:54:58 -31.259710 0.000157 BFGS: 326 15:54:58 -31.273990 0.000749 BFGS: 327 15:54:58 -31.288273 0.001153 BFGS: 328 15:54:58 -31.302562 0.001132 BFGS: 329 15:54:58 -31.315716 0.016939 BFGS: 330 15:54:58 -31.331151 0.001234 BFGS: 331 15:54:58 -31.345455 0.000685 BFGS: 332 15:54:58 -31.359761 0.000158 BFGS: 333 15:54:58 -31.374066 0.000752 BFGS: 334 15:54:58 -31.388374 0.001157 BFGS: 335 15:54:58 -31.402689 0.001136 BFGS: 336 15:54:58 -31.415863 0.017005 BFGS: 337 15:54:58 -31.431328 0.001238 BFGS: 338 15:54:58 -31.445658 0.000687 BFGS: 339 15:54:58 -31.459989 0.000158 BFGS: 340 15:54:58 -31.474320 0.000754 BFGS: 341 15:54:58 -31.488653 0.001161 BFGS: 342 15:54:58 -31.502993 0.001140 BFGS: 343 15:54:58 -31.516189 0.017072 BFGS: 344 15:54:58 -31.531683 0.001242 BFGS: 345 15:54:58 -31.546038 0.000690 BFGS: 346 15:54:58 -31.560394 0.000159 BFGS: 347 15:54:58 -31.574750 0.000757 BFGS: 348 15:54:58 -31.589109 0.001165 BFGS: 349 15:54:58 -31.603474 0.001144 BFGS: 350 15:54:58 -31.616691 0.017139 BFGS: 351 15:54:58 -31.632215 0.001247 BFGS: 352 15:54:58 -31.646595 0.000692 BFGS: 353 15:54:58 -31.660977 0.000159 BFGS: 354 15:54:58 -31.675358 0.000760 BFGS: 355 15:54:58 -31.689742 0.001169 BFGS: 356 15:54:58 -31.704133 0.001148 BFGS: 357 15:54:58 -31.717370 0.017206 BFGS: 358 15:54:58 -31.732924 0.001251 BFGS: 359 15:54:58 -31.747329 0.000694 BFGS: 360 15:54:58 -31.761736 0.000160 BFGS: 361 15:54:58 -31.776142 0.000763 BFGS: 362 15:54:58 -31.790551 0.001174 BFGS: 363 15:54:58 -31.804967 0.001152 BFGS: 364 15:54:58 -31.818225 0.017272 BFGS: 365 15:54:59 -31.833809 0.001256 BFGS: 366 15:54:59 -31.848240 0.000697 BFGS: 367 15:54:59 -31.862671 0.000161 BFGS: 368 15:54:59 -31.877103 0.000765 BFGS: 369 15:54:59 -31.891537 0.001178 BFGS: 370 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15:57:58 -44.894231 0.474995 BFGS: 9749 15:57:58 -44.894393 0.112277 BFGS: 9750 15:57:58 -44.894395 0.072394 BFGS: 9751 15:57:58 -44.894393 0.050423 BFGS: 9752 15:57:58 -44.894385 0.087437 BFGS: 9753 15:57:58 -44.894379 0.101407 BFGS: 9754 15:57:58 -44.894357 0.185217 BFGS: 9755 15:57:58 -44.894372 0.101702 BFGS: 9756 15:57:58 -44.894370 0.083536 BFGS: 9757 15:57:58 -44.894334 0.221686 BFGS: 9758 15:57:58 -44.894359 0.106688 BFGS: 9759 15:57:58 -44.894359 0.081545 BFGS: 9760 15:57:58 -44.894346 0.138449 BFGS: 9761 15:57:58 -44.894349 0.100830 BFGS: 9762 15:57:58 -44.894347 0.087821 BFGS: 9763 15:57:58 -44.894253 0.352880 BFGS: 9764 15:57:58 -44.894335 0.110945 BFGS: 9765 15:57:58 -44.894337 0.075743 BFGS: 9766 15:57:58 -44.894333 0.071142 BFGS: 9767 15:57:58 -44.894327 0.091931 BFGS: 9768 15:57:58 -44.894322 0.096877 BFGS: 9769 15:57:58 -44.893638 0.933775 BFGS: 9770 15:57:58 -44.894311 0.115744 BFGS: 9771 15:57:58 -44.894314 0.065689 BFGS: 9772 15:57:58 -44.894314 0.019259 BFGS: 9773 15:57:58 -44.894306 0.075978 BFGS: 9774 15:57:58 -44.894297 0.111584 BFGS: 9775 15:57:58 -44.894296 0.090314 BFGS: 9776 15:57:58 -44.894268 0.199804 BFGS: 9777 15:57:58 -44.894286 0.104264 BFGS: 9778 15:57:58 -44.894286 0.082672 BFGS: 9779 15:57:58 -44.894264 0.174245 BFGS: 9780 15:57:58 -44.894275 0.103698 BFGS: 9781 15:57:58 -44.894274 0.084618 BFGS: 9782 15:57:58 -44.894241 0.211333 BFGS: 9783 15:57:59 -44.894263 0.105820 BFGS: 9784 15:57:59 -44.894262 0.082030 BFGS: 9785 15:57:59 -44.894246 0.150824 BFGS: 9786 15:57:59 -44.894252 0.101828 BFGS: 9787 15:57:59 -44.894250 0.086534 BFGS: 9788 15:57:59 -44.894189 0.285936 BFGS: 9789 15:57:59 -44.894239 0.108933 BFGS: 9790 15:57:59 -44.894240 0.078163 BFGS: 9791 15:57:59 -44.894234 0.094964 BFGS: 9792 15:57:59 -44.894230 0.095764 BFGS: 9793 15:57:59 -44.894226 0.092849 BFGS: 9794 15:57:59 -44.891558 1.812209 BFGS: 9795 15:57:59 -44.894215 0.116037 BFGS: 9796 15:57:59 -44.894219 0.059382 BFGS: 9797 15:57:59 -44.894217 0.012285 BFGS: 9798 15:57:59 -44.894210 0.064727 BFGS: 9799 15:57:59 -44.894199 0.121411 BFGS: 9800 15:57:59 -44.894184 0.172000 BFGS: 9801 15:57:59 -44.894174 0.194413 BFGS: 9802 15:57:59 -44.894192 0.088650 BFGS: 9803 15:57:59 -44.894189 0.080808 BFGS: 9804 15:57:59 -44.894184 0.091278 BFGS: 9805 15:57:59 -44.894121 0.293090 BFGS: 9806 15:57:59 -44.894174 0.108449 BFGS: 9807 15:57:59 -44.894174 0.077708 BFGS: 9808 15:57:59 -44.894168 0.094153 BFGS: 9809 15:57:59 -44.894164 0.095627 BFGS: 9810 15:57:59 -44.894161 0.092875 BFGS: 9811 15:57:59 -44.891171 1.915923 BFGS: 9812 15:57:59 -44.894150 0.115778 BFGS: 9813 15:57:59 -44.894153 0.058759 BFGS: 9814 15:57:59 -44.894152 0.012277 BFGS: 9815 15:57:59 -44.894145 0.063638 BFGS: 9816 15:57:59 -44.894133 0.122237 BFGS: 9817 15:57:59 -44.894117 0.177208 BFGS: 9818 15:57:59 -44.894102 0.215979 BFGS: 9819 15:57:59 -44.894117 0.146464 BFGS: 9820 15:57:59 -44.894125 0.067574 BFGS: 9821 15:57:59 -44.894120 0.081063 BFGS: 9822 15:57:59 -44.894114 0.095487 BFGS: 9823 15:57:59 -44.894099 0.156452 BFGS: 9824 15:57:59 -44.894106 0.099863 BFGS: 9825 15:57:59 -44.894104 0.085503 BFGS: 9826 15:57:59 -44.894035 0.303527 BFGS: 9827 15:57:59 -44.894093 0.109433 BFGS: 9828 15:57:59 -44.894094 0.077253 BFGS: 9829 15:57:59 -44.894089 0.086280 BFGS: 9830 15:57:59 -44.894084 0.094262 BFGS: 9831 15:57:59 -44.894080 0.093921 BFGS: 9832 15:57:59 -44.728734 11.377774 BFGS: 9833 15:57:59 -44.894074 0.077242 BFGS: 9834 15:57:59 -44.894075 0.024297 BFGS: 9835 15:57:59 -44.894070 0.033312 BFGS: 9836 15:58:00 -44.894060 0.099960 BFGS: 9837 15:58:00 -44.894055 0.108118 BFGS: 9838 15:58:00 -44.894053 0.093651 BFGS: 9839 15:58:00 -44.893970 0.334776 BFGS: 9840 15:58:00 -44.894043 0.109286 BFGS: 9841 15:58:00 -44.894044 0.075937 BFGS: 9842 15:58:00 -44.894040 0.078617 BFGS: 9843 15:58:00 -44.894034 0.093047 BFGS: 9844 15:58:00 -44.894030 0.095120 BFGS: 9845 15:58:00 -44.889232 2.407137 BFGS: 9846 15:58:00 -44.894019 0.114450 BFGS: 9847 15:58:00 -44.894023 0.056201 BFGS: 9848 15:58:00 -44.894021 0.012216 BFGS: 9849 15:58:00 -44.894015 0.059122 BFGS: 9850 15:58:00 -44.894003 0.116041 BFGS: 9851 15:58:00 -44.893989 0.167860 BFGS: 9852 15:58:00 -44.893977 0.196545 BFGS: 9853 15:58:00 -44.894001 0.028929 BFGS: 9854 15:58:00 -44.893996 0.050997 BFGS: 9855 15:58:00 -44.893994 0.020672 BFGS: 9856 15:58:00 -44.893990 0.019105 BFGS: 9857 15:58:00 -44.893625 0.683703 BFGS: 9858 15:58:00 -44.893972 0.121467 BFGS: 9859 15:58:00 -44.893976 0.068523 BFGS: 9860 15:58:00 -44.893975 0.018306 BFGS: 9861 15:58:00 -44.893967 0.074442 BFGS: 9862 15:58:00 -44.893958 0.111344 BFGS: 9863 15:58:00 -44.893957 0.097580 BFGS: 9864 15:58:00 -44.893854 0.372093 BFGS: 9865 15:58:00 -44.893947 0.109573 BFGS: 9866 15:58:00 -44.893948 0.074480 BFGS: 9867 15:58:00 -44.893945 0.069289 BFGS: 9868 15:58:00 -44.893938 0.091159 BFGS: 9869 15:58:00 -44.893934 0.096588 BFGS: 9870 15:58:00 -44.893409 0.824352 BFGS: 9871 15:58:00 -44.893923 0.114688 BFGS: 9872 15:58:00 -44.893926 0.066380 BFGS: 9873 15:58:00 -44.893925 0.023198 BFGS: 9874 15:58:00 -44.893917 0.077403 BFGS: 9875 15:58:00 -44.893909 0.109198 BFGS: 9876 15:58:00 -44.893910 0.067529 BFGS: 9877 15:58:00 -44.893909 0.038374 BFGS: 9878 15:58:00 -44.893901 0.083780 BFGS: 9879 15:58:00 -44.893894 0.103944 BFGS: 9880 15:58:00 -44.893897 0.049066 BFGS: 9881 15:58:00 -44.893890 0.081154 BFGS: 9882 15:58:00 -44.893883 0.100025 BFGS: 9883 15:58:00 -44.893884 0.065735 BFGS: 9884 15:58:00 -44.893878 0.085806 BFGS: 9885 15:58:00 -44.893872 0.096428 BFGS: 9886 15:58:00 -44.893806 0.303305 BFGS: 9887 15:58:00 -44.893863 0.107610 BFGS: 9888 15:58:01 -44.893863 0.076788 BFGS: 9889 15:58:01 -44.893858 0.091761 BFGS: 9890 15:58:01 -44.893853 0.094924 BFGS: 9891 15:58:01 -44.893850 0.092732 BFGS: 9892 15:58:01 -44.889202 2.376470 BFGS: 9893 15:58:01 -44.893839 0.114425 BFGS: 9894 15:58:01 -44.893843 0.056154 BFGS: 9895 15:58:01 -44.893841 0.012257 BFGS: 9896 15:58:01 -44.893835 0.058917 BFGS: 9897 15:58:01 -44.893823 0.115684 BFGS: 9898 15:58:01 -44.893809 0.167343 BFGS: 9899 15:58:01 -44.893797 0.195839 BFGS: 9900 15:58:01 -44.893821 0.027065 BFGS: 9901 15:58:01 -44.893816 0.051542 BFGS: 9902 15:58:01 -44.893813 0.034553 BFGS: 9903 15:58:01 -44.893807 0.064541 BFGS: 9904 15:58:01 -44.893799 0.101396 BFGS: 9905 15:58:01 -44.893795 0.099008 BFGS: 9906 15:58:01 -44.889336 2.332050 BFGS: 9907 15:58:01 -44.893786 0.113784 BFGS: 9908 15:58:01 -44.893789 0.056253 BFGS: 9909 15:58:01 -44.893788 0.012291 BFGS: 9910 15:58:01 -44.893781 0.059923 BFGS: 9911 15:58:01 -44.893769 0.118919 BFGS: 9912 15:58:01 -44.893753 0.175249 BFGS: 9913 15:58:01 -44.893736 0.219723 BFGS: 9914 15:58:01 -44.893740 0.194321 BFGS: 9915 15:58:01 -44.893640 0.404556 BFGS: 9916 15:58:01 -44.893753 0.100656 BFGS: 9917 15:58:01 -44.893753 0.072327 BFGS: 9918 15:58:01 -44.893746 0.096293 BFGS: 9919 15:58:01 -44.893743 0.096078 BFGS: 9920 15:58:01 -44.893739 0.091836 BFGS: 9921 15:58:01 -44.892553 1.231168 BFGS: 9922 15:58:01 -44.893728 0.115431 BFGS: 9923 15:58:01 -44.893731 0.062319 BFGS: 9924 15:58:01 -44.893730 0.012582 BFGS: 9925 15:58:01 -44.893723 0.070281 BFGS: 9926 15:58:01 -44.893713 0.114612 BFGS: 9927 15:58:01 -44.893706 0.131216 BFGS: 9928 15:58:01 -44.893695 0.163251 BFGS: 9929 15:58:01 -44.893705 0.094713 BFGS: 9930 15:58:01 -44.893702 0.083448 BFGS: 9931 15:58:01 -44.893588 0.391355 BFGS: 9932 15:58:01 -44.893691 0.111097 BFGS: 9933 15:58:01 -44.893692 0.073596 BFGS: 9934 15:58:01 -44.893690 0.059703 BFGS: 9935 15:58:01 -44.893683 0.088514 BFGS: 9936 15:58:01 -44.893678 0.097983 BFGS: 9937 15:58:01 -44.893574 0.376618 BFGS: 9938 15:58:01 -44.893668 0.109067 BFGS: 9939 15:58:01 -44.893669 0.073874 BFGS: 9940 15:58:01 -44.893666 0.068030 BFGS: 9941 15:58:02 -44.893660 0.090451 BFGS: 9942 15:58:02 -44.893655 0.096299 BFGS: 9943 15:58:02 -44.893232 0.744850 BFGS: 9944 15:58:02 -44.893645 0.113763 BFGS: 9945 15:58:02 -44.893647 0.066918 BFGS: 9946 15:58:02 -44.893646 0.026784 BFGS: 9947 15:58:02 -44.893638 0.078534 BFGS: 9948 15:58:02 -44.893631 0.107252 BFGS: 9949 15:58:02 -44.893634 0.045543 BFGS: 9950 15:58:02 -44.893631 0.015626 BFGS: 9951 15:58:02 -44.893627 0.028462 BFGS: 9952 15:58:02 -44.893624 0.018923 BFGS: 9953 15:58:02 -44.893615 0.085361 BFGS: 9954 15:58:02 -44.893607 0.111734 BFGS: 9955 15:58:02 -44.893612 0.023582 BFGS: 9956 15:58:02 -44.893607 0.044571 BFGS: 9957 15:58:02 -44.893605 0.019546 BFGS: 9958 15:58:02 -44.893601 0.012459 BFGS: 9959 15:58:02 -44.893595 0.049218 BFGS: 9960 15:58:02 -44.893584 0.110007 BFGS: 9961 15:58:02 -44.893582 0.103652 BFGS: 9962 15:58:02 -44.892936 0.917773 BFGS: 9963 15:58:02 -44.893572 0.113809 BFGS: 9964 15:58:02 -44.893575 0.064933 BFGS: 9965 15:58:02 -44.893574 0.020567 BFGS: 9966 15:58:02 -44.893566 0.075708 BFGS: 9967 15:58:02 -44.893558 0.109700 BFGS: 9968 15:58:02 -44.893558 0.081933 BFGS: 9969 15:58:02 -44.893548 0.119813 BFGS: 9970 15:58:02 -44.893548 0.097353 BFGS: 9971 15:58:02 -44.893546 0.088464 BFGS: 9972 15:58:02 -44.893324 0.542259 BFGS: 9973 15:58:02 -44.893534 0.112723 BFGS: 9974 15:58:02 -44.893536 0.069997 BFGS: 9975 15:58:02 -44.893535 0.039482 BFGS: 9976 15:58:02 -44.893527 0.083105 BFGS: 9977 15:58:02 -44.893521 0.102886 BFGS: 9978 15:58:02 -44.893523 0.052937 BFGS: 9979 15:58:02 -44.893516 0.081785 BFGS: 9980 15:58:02 -44.893510 0.098468 BFGS: 9981 15:58:02 -44.893505 0.104500 BFGS: 9982 15:58:02 -44.893503 0.092452 BFGS: 9983 15:58:02 -44.893500 0.089796 BFGS: 9984 15:58:02 -44.890589 1.907733 BFGS: 9985 15:58:02 -44.893488 0.114908 BFGS: 9986 15:58:02 -44.893492 0.058138 BFGS: 9987 15:58:02 -44.893491 0.012403 BFGS: 9988 15:58:02 -44.893484 0.062705 BFGS: 9989 15:58:02 -44.893472 0.121185 BFGS: 9990 15:58:02 -44.893456 0.176541 BFGS: 9991 15:58:02 -44.893440 0.218000 BFGS: 9992 15:58:02 -44.893450 0.172255 BFGS: 9993 15:58:03 -44.893447 0.168080 BFGS: 9994 15:58:03 -44.893458 0.090646 BFGS: 9995 15:58:03 -44.893455 0.082262 BFGS: 9996 15:58:03 -44.893241 0.532993 BFGS: 9997 15:58:03 -44.893443 0.113155 BFGS: 9998 15:58:03 -44.893445 0.070170 BFGS: 9999 15:58:03 -44.893444 0.038951 BFGS: 10000 15:58:03 -44.893436 0.082856 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05442913869540365 eV/Angstrom Maximum stress component: 0.0006757914616609956 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.21396463 0.21396463 0.21396463] [0.28603537 0.78603537 0.71396463] [0.78603537 0.71396463 0.28603537] [0.71396463 0.28603537 0.78603537] [0.46396463 0.46396463 0.46396463] [0.03603537 0.53603537 0.96396463] [0.96396463 0.03603537 0.53603537] [0.53603537 0.96396463 0.03603537] [0.71396463 0.71396463 0.71396463] [0.78603537 0.28603537 0.21396463] [0.28603537 0.21396463 0.78603537] [0.21396463 0.78603537 0.28603537] [0.96396463 0.96396463 0.96396463] [0.53603537 0.03603537 0.46396463] [0.46396463 0.53603537 0.03603537] [0.03603537 0.46396463 0.53603537]] cellpar = Cell([[6.017663619392773, -2.0953702971634864e-32, -3.956157728034903e-34], [-3.0745127422384584e-32, 6.017663619392772, -5.1393421002541565e-18], [4.3510026775096775e-34, -5.139342100254182e-18, 6.017663619392773]]) forces = [[-0.05442914 -0.05442914 -0.05442914] [ 0.05442914 0.05442914 -0.05442914] [ 0.05442914 -0.05442914 0.05442914] [-0.05442914 0.05442914 0.05442914] [-0.05442914 -0.05442914 -0.05442914] [ 0.05442914 0.05442914 -0.05442914] [-0.05442914 0.05442914 0.05442914] [ 0.05442914 -0.05442914 0.05442914] [-0.05442914 -0.05442914 -0.05442914] [ 0.05442914 0.05442914 -0.05442914] [ 0.05442914 -0.05442914 0.05442914] [-0.05442914 0.05442914 0.05442914] [-0.05442914 -0.05442914 -0.05442914] [ 0.05442914 0.05442914 -0.05442914] [-0.05442914 0.05442914 0.05442914] [ 0.05442914 -0.05442914 0.05442914]] stress = [-6.75791462e-04 -6.75791462e-04 -6.75791462e-04 3.70111883e-24 -3.63072511e-33 3.21089696e-51] energy per atom = -2.805839745774068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0