element(s): ['Al', 'Mg'] AFLOW prototype label: A67B41_cP108_221_aeh2il_cfgm Parameter names: ['a', 'x3', 'x4', 'x5', 'x6', 'y7', 'y8', 'y9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6683', '0.66789393', '0.6769566', '0.66911045', '0.16528577', '0.66515378', '0.83948894', '0.839681', '0.66969755', '0.8391166', '0.66583874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0. 0. 0. ] [0.66789393 0. 0. ] [0.16528577 0.5 0. ] [0. 0.66515378 0.66515378] [0. 0.83948894 0.83948894] [0.5 0.839681 0.66969755] [0. 0.5 0.5 ] [0.6769566 0.5 0.5 ] [0.66911045 0.66911045 0.66911045] [0.8391166 0.8391166 0.66583874]] spacegroup = 221 cell = [[12.6683, 0, 0], [0, 12.6683, 0], [0, 0, 12.6683]] ========================================= Step Time Energy fmax BFGS: 0 16:58:32 -528.501817 8.2086 BFGS: 1 16:58:33 -534.188378 8.2581 BFGS: 2 16:58:33 -541.044186 8.3090 BFGS: 3 16:58:33 -549.284986 8.3539 BFGS: 4 16:58:33 -559.085586 8.3839 BFGS: 5 16:58:33 -569.657378 8.3821 BFGS: 6 16:58:33 -580.930731 8.3332 BFGS: 7 16:58:33 -593.454104 8.2154 BFGS: 8 16:58:33 -604.662915 8.0039 BFGS: 9 16:58:33 -613.966945 7.6887 BFGS: 10 16:58:33 -619.818897 7.4323 BFGS: 11 16:58:33 -624.309386 7.2563 BFGS: 12 16:58:33 -628.351093 7.1192 BFGS: 13 16:58:34 -632.253859 7.0044 BFGS: 14 16:58:34 -636.115410 6.8962 BFGS: 15 16:58:34 -639.930358 6.7894 BFGS: 16 16:58:34 -643.622839 6.6790 BFGS: 17 16:58:34 -647.108158 6.5647 BFGS: 18 16:58:34 -650.352358 6.4485 BFGS: 19 16:58:34 -653.380180 6.3322 BFGS: 20 16:58:34 -656.250499 6.2228 BFGS: 21 16:58:34 -659.017829 6.1222 BFGS: 22 16:58:34 -661.733575 6.0236 BFGS: 23 16:58:35 -664.430845 5.9281 BFGS: 24 16:58:35 -667.130343 5.8333 BFGS: 25 16:58:35 -669.839513 5.7367 BFGS: 26 16:58:35 -672.559939 5.6370 BFGS: 27 16:58:35 -675.292510 5.5332 BFGS: 28 16:58:35 -678.035112 5.4253 BFGS: 29 16:58:35 -680.778650 5.3112 BFGS: 30 16:58:35 -683.501476 5.1911 BFGS: 31 16:58:36 -686.167361 5.1999 BFGS: 32 16:58:36 -688.723518 5.5990 BFGS: 33 16:58:36 -691.110406 5.9668 BFGS: 34 16:58:36 -693.281472 6.2959 BFGS: 35 16:58:36 -695.220498 6.5793 BFGS: 36 16:58:36 -696.949569 6.8167 BFGS: 37 16:58:37 -698.511870 7.0110 BFGS: 38 16:58:37 -699.952078 7.1661 BFGS: 39 16:58:37 -701.305841 7.2858 BFGS: 40 16:58:37 -702.597984 7.3723 BFGS: 41 16:58:37 -703.844925 7.4272 BFGS: 42 16:58:37 -705.057273 7.4517 BFGS: 43 16:58:38 -706.242011 7.4468 BFGS: 44 16:58:38 -707.403797 7.4147 BFGS: 45 16:58:38 -708.545515 7.3549 BFGS: 46 16:58:39 -709.669903 7.2711 BFGS: 47 16:58:39 -710.778982 7.1656 BFGS: 48 16:58:39 -711.874454 7.0408 BFGS: 49 16:58:39 -712.958035 6.8995 BFGS: 50 16:58:39 -714.031579 6.7440 BFGS: 51 16:58:39 -715.097379 6.5767 BFGS: 52 16:58:40 -716.156312 6.3993 BFGS: 53 16:58:40 -717.211304 6.2154 BFGS: 54 16:58:40 -718.263178 6.0268 BFGS: 55 16:58:40 -719.312734 5.9481 BFGS: 56 16:58:40 -720.361013 5.9141 BFGS: 57 16:58:40 -721.408144 5.8764 BFGS: 58 16:58:41 -722.453821 5.8344 BFGS: 59 16:58:41 -723.497450 5.7881 BFGS: 60 16:58:41 -724.537370 5.7364 BFGS: 61 16:58:41 -725.571850 5.6791 BFGS: 62 16:58:41 -726.598999 5.6153 BFGS: 63 16:58:41 -727.616998 5.5449 BFGS: 64 16:58:41 -728.624102 5.4676 BFGS: 65 16:58:42 -729.619027 5.3836 BFGS: 66 16:58:42 -730.601021 5.2935 BFGS: 67 16:58:42 -731.569833 5.1981 BFGS: 68 16:58:42 -732.525855 5.0983 BFGS: 69 16:58:42 -733.469840 4.9952 BFGS: 70 16:58:42 -734.402837 4.8897 BFGS: 71 16:58:42 -735.326207 4.7828 BFGS: 72 16:58:42 -736.241540 4.6766 BFGS: 73 16:58:43 -737.148919 4.5696 BFGS: 74 16:58:43 -738.050044 4.4628 BFGS: 75 16:58:43 -738.945725 4.3567 BFGS: 76 16:58:43 -739.836640 4.2514 BFGS: 77 16:58:43 -740.723338 4.1473 BFGS: 78 16:58:43 -741.606284 4.0444 BFGS: 79 16:58:43 -742.485774 3.9428 BFGS: 80 16:58:43 -743.362096 3.8426 BFGS: 81 16:58:43 -744.235747 3.7437 BFGS: 82 16:58:43 -745.106465 3.6464 BFGS: 83 16:58:44 -745.974846 3.5503 BFGS: 84 16:58:44 -746.840597 3.4557 BFGS: 85 16:58:44 -747.703924 3.3623 BFGS: 86 16:58:44 -748.564325 3.2702 BFGS: 87 16:58:44 -749.422589 3.1794 BFGS: 88 16:58:44 -750.279057 3.0890 BFGS: 89 16:58:44 -751.132766 3.0919 BFGS: 90 16:58:44 -751.984508 3.1080 BFGS: 91 16:58:44 -752.834281 3.1245 BFGS: 92 16:58:44 -753.682148 3.1415 BFGS: 93 16:58:45 -754.528161 3.1589 BFGS: 94 16:58:45 -755.372413 3.2416 BFGS: 95 16:58:45 -756.214968 3.3255 BFGS: 96 16:58:45 -757.056000 3.4099 BFGS: 97 16:58:45 -757.895728 3.4944 BFGS: 98 16:58:45 -758.734464 3.5786 BFGS: 99 16:58:45 -759.572641 3.6614 BFGS: 100 16:58:45 -760.410954 3.7418 BFGS: 101 16:58:45 -761.249673 3.8188 BFGS: 102 16:58:45 -762.089625 3.8901 BFGS: 103 16:58:45 -762.931571 3.9594 BFGS: 104 16:58:45 -763.774370 4.0125 BFGS: 105 16:58:45 -764.617967 4.0586 BFGS: 106 16:58:46 -765.461482 4.0964 BFGS: 107 16:58:46 -766.303115 4.1229 BFGS: 108 16:58:46 -767.140733 4.1403 BFGS: 109 16:58:46 -767.971991 4.1488 BFGS: 110 16:58:46 -768.794236 4.1495 BFGS: 111 16:58:46 -769.606008 4.1504 BFGS: 112 16:58:46 -770.407016 4.1370 BFGS: 113 16:58:46 -771.193716 4.1238 BFGS: 114 16:58:46 -771.967253 4.1059 BFGS: 115 16:58:46 -772.727403 4.0848 BFGS: 116 16:58:46 -773.474021 4.0622 BFGS: 117 16:58:46 -774.207973 4.0394 BFGS: 118 16:58:46 -774.928885 4.0889 BFGS: 119 16:58:46 -775.638218 4.1382 BFGS: 120 16:58:47 -776.336685 4.1870 BFGS: 121 16:58:47 -777.025044 4.2352 BFGS: 122 16:58:47 -777.704067 4.2828 BFGS: 123 16:58:47 -778.374518 4.3298 BFGS: 124 16:58:47 -779.037139 4.3762 BFGS: 125 16:58:47 -779.692645 4.4220 BFGS: 126 16:58:47 -780.341717 4.4676 BFGS: 127 16:58:47 -780.984995 4.5124 BFGS: 128 16:58:47 -781.623081 4.5568 BFGS: 129 16:58:47 -782.256476 4.6006 BFGS: 130 16:58:47 -782.885594 4.6434 BFGS: 131 16:58:47 -783.511161 4.6857 BFGS: 132 16:58:47 -784.133591 4.7275 BFGS: 133 16:58:47 -784.753269 4.7692 BFGS: 134 16:58:47 -785.370374 4.8099 BFGS: 135 16:58:48 -785.985395 4.8501 BFGS: 136 16:58:48 -786.598592 4.8898 BFGS: 137 16:58:48 -787.210282 4.9294 BFGS: 138 16:58:48 -787.820175 4.9684 BFGS: 139 16:58:48 -788.428966 5.0078 BFGS: 140 16:58:48 -789.035854 5.0465 BFGS: 141 16:58:48 -789.639814 5.0828 BFGS: 142 16:58:48 -790.243468 5.1190 BFGS: 143 16:58:48 -790.846852 5.1549 BFGS: 144 16:58:48 -791.450003 5.1909 BFGS: 145 16:58:48 -792.052554 5.2259 BFGS: 146 16:58:48 -792.655018 5.2605 BFGS: 147 16:58:48 -793.257434 5.2946 BFGS: 148 16:58:48 -793.859834 5.3283 BFGS: 149 16:58:49 -794.462160 5.3614 BFGS: 150 16:58:49 -795.064535 5.3953 BFGS: 151 16:58:49 -795.666422 5.4274 BFGS: 152 16:58:49 -796.268332 5.4590 BFGS: 153 16:58:49 -796.870281 5.4902 BFGS: 154 16:58:49 -797.472312 5.5222 BFGS: 155 16:58:49 -798.073085 5.5523 BFGS: 156 16:58:49 -798.673742 5.5821 BFGS: 157 16:58:49 -799.274199 5.6114 BFGS: 158 16:58:50 -799.874359 5.6403 BFGS: 159 16:58:50 -800.474132 5.6690 BFGS: 160 16:58:50 -801.073338 5.6973 BFGS: 161 16:58:50 -801.671993 5.7253 BFGS: 162 16:58:51 -802.269951 5.7529 BFGS: 163 16:58:51 -802.867261 5.7803 BFGS: 164 16:58:51 -803.464013 5.8100 BFGS: 165 16:58:51 -804.059006 5.8405 BFGS: 166 16:58:52 -804.651645 5.8681 BFGS: 167 16:58:52 -805.243701 5.8944 BFGS: 168 16:58:52 -805.836320 5.9245 BFGS: 169 16:58:52 -806.426935 5.9529 BFGS: 170 16:58:52 -807.018047 5.9804 BFGS: 171 16:58:53 -807.609318 6.0065 BFGS: 172 16:58:53 -808.202044 6.0337 BFGS: 173 16:58:53 -808.795408 6.0595 BFGS: 174 16:58:53 -809.390261 6.0852 BFGS: 175 16:58:53 -809.986594 6.1117 BFGS: 176 16:58:54 -810.582907 6.1369 BFGS: 177 16:58:54 -811.180660 6.1623 BFGS: 178 16:58:54 -811.779520 6.1877 BFGS: 179 16:58:54 -812.379099 6.2129 BFGS: 180 16:58:54 -812.979158 6.2373 BFGS: 181 16:58:54 -813.580238 6.2640 BFGS: 182 16:58:55 -814.181248 6.2880 BFGS: 183 16:58:55 -814.783236 6.3116 BFGS: 184 16:58:55 -815.386376 6.3374 BFGS: 185 16:58:55 -815.989313 6.3602 BFGS: 186 16:58:55 -816.593454 6.3825 BFGS: 187 16:58:55 -817.198868 6.4044 BFGS: 188 16:58:55 -817.805748 6.4263 BFGS: 189 16:58:55 -818.413647 6.4477 BFGS: 190 16:58:55 -819.023162 6.4682 BFGS: 191 16:58:55 -819.634925 6.4882 BFGS: 192 16:58:56 -820.249183 6.5077 BFGS: 193 16:58:56 -820.866212 6.5264 BFGS: 194 16:58:56 -821.486467 6.5476 BFGS: 195 16:58:56 -822.107341 6.5651 BFGS: 196 16:58:56 -822.732431 6.5823 BFGS: 197 16:58:56 -823.361831 6.5994 BFGS: 198 16:58:56 -823.995473 6.6156 BFGS: 199 16:58:57 -824.633676 6.6312 BFGS: 200 16:58:57 -825.276535 6.6463 BFGS: 201 16:58:57 -825.924117 6.6607 BFGS: 202 16:58:57 -826.576551 6.6759 BFGS: 203 16:58:57 -827.233302 6.6890 BFGS: 204 16:58:57 -827.894940 6.7015 BFGS: 205 16:58:57 -828.561329 6.7132 BFGS: 206 16:58:57 -829.232309 6.7243 BFGS: 207 16:58:57 -829.907702 6.7348 BFGS: 208 16:58:57 -830.587238 6.7444 BFGS: 209 16:58:57 -831.270690 6.7532 BFGS: 210 16:58:58 -831.957797 6.7616 BFGS: 211 16:58:58 -832.647849 6.7689 BFGS: 212 16:58:58 -833.340954 6.7754 BFGS: 213 16:58:58 -834.036935 6.7822 BFGS: 214 16:58:58 -834.733870 6.7871 BFGS: 215 16:58:58 -835.433189 6.7912 BFGS: 216 16:58:58 -836.134792 6.7972 BFGS: 217 16:58:58 -836.834568 6.8022 BFGS: 218 16:58:58 -837.534176 6.8036 BFGS: 219 16:58:58 -838.236322 6.8045 BFGS: 220 16:58:58 -838.940573 6.8048 BFGS: 221 16:58:59 -839.646658 6.8046 BFGS: 222 16:58:59 -840.354440 6.8039 BFGS: 223 16:58:59 -841.063901 6.8025 BFGS: 224 16:58:59 -841.775289 6.8018 BFGS: 225 16:58:59 -842.487663 6.8007 BFGS: 226 16:58:59 -843.201513 6.7978 BFGS: 227 16:58:59 -843.918418 6.7944 BFGS: 228 16:58:59 -844.638752 6.7908 BFGS: 229 16:59:00 -845.362886 6.7866 BFGS: 230 16:59:00 -846.091744 6.7827 BFGS: 231 16:59:00 -846.825590 6.7796 BFGS: 232 16:59:00 -847.564709 6.7747 BFGS: 233 16:59:00 -848.311099 6.7700 BFGS: 234 16:59:00 -849.065697 6.7651 BFGS: 235 16:59:00 -849.829629 6.7597 BFGS: 236 16:59:01 -850.605045 6.7545 BFGS: 237 16:59:01 -851.393360 6.7495 BFGS: 238 16:59:01 -852.196150 6.7449 BFGS: 239 16:59:01 -853.015128 6.7407 BFGS: 240 16:59:01 -853.852141 6.7372 BFGS: 241 16:59:01 -854.709145 6.7343 BFGS: 242 16:59:01 -855.588184 6.7324 BFGS: 243 16:59:01 -856.491355 6.7315 BFGS: 244 16:59:01 -857.420772 6.7317 BFGS: 245 16:59:02 -858.378512 6.7333 BFGS: 246 16:59:02 -859.366639 6.7372 BFGS: 247 16:59:02 -860.385354 6.7417 BFGS: 248 16:59:02 -861.438285 6.7484 BFGS: 249 16:59:02 -862.525602 6.7565 BFGS: 250 16:59:03 -863.649596 6.7666 BFGS: 251 16:59:03 -864.810188 6.7785 BFGS: 252 16:59:03 -866.007915 6.7931 BFGS: 253 16:59:03 -867.241174 6.8093 BFGS: 254 16:59:04 -868.508740 6.8273 BFGS: 255 16:59:04 -869.809527 6.8475 BFGS: 256 16:59:04 -871.137136 6.8707 BFGS: 257 16:59:04 -872.486316 6.8921 BFGS: 258 16:59:05 -873.861501 6.9175 BFGS: 259 16:59:05 -875.248495 6.9404 BFGS: 260 16:59:05 -876.655848 6.9641 BFGS: 261 16:59:06 -878.078342 6.9857 BFGS: 262 16:59:06 -879.518499 7.0135 BFGS: 263 16:59:06 -880.959376 7.0372 BFGS: 264 16:59:07 -882.417509 7.0613 BFGS: 265 16:59:07 -883.894246 7.0856 BFGS: 266 16:59:07 -885.393962 7.1109 BFGS: 267 16:59:08 -886.921506 7.1364 BFGS: 268 16:59:08 -888.486472 7.1639 BFGS: 269 16:59:08 -890.094906 7.1932 BFGS: 270 16:59:09 -891.753878 7.2244 BFGS: 271 16:59:09 -893.470630 7.2586 BFGS: 272 16:59:09 -895.247997 7.2959 BFGS: 273 16:59:09 -897.086001 7.3363 BFGS: 274 16:59:10 -898.981384 7.3798 BFGS: 275 16:59:10 -900.927531 7.4258 BFGS: 276 16:59:10 -902.915925 7.4738 BFGS: 277 16:59:11 -904.936516 7.5235 BFGS: 278 16:59:11 -906.977477 7.5734 BFGS: 279 16:59:11 -909.032578 7.6238 BFGS: 280 16:59:12 -911.092553 7.6733 BFGS: 281 16:59:12 -913.153567 7.7222 BFGS: 282 16:59:12 -915.210981 7.7711 BFGS: 283 16:59:13 -917.258377 7.8205 BFGS: 284 16:59:13 -919.290986 7.8653 BFGS: 285 16:59:13 -921.319880 7.9098 BFGS: 286 16:59:13 -923.340779 7.9530 BFGS: 287 16:59:13 -925.354299 7.9945 BFGS: 288 16:59:14 -927.363858 8.0355 BFGS: 289 16:59:14 -929.366945 8.0744 BFGS: 290 16:59:14 -931.368653 8.1125 BFGS: 291 16:59:14 -933.366442 8.1485 BFGS: 292 16:59:15 -935.366091 8.1830 BFGS: 293 16:59:15 -937.368065 8.2169 BFGS: 294 16:59:15 -939.369220 8.2500 BFGS: 295 16:59:15 -941.363565 8.2780 BFGS: 296 16:59:16 -943.364970 8.3044 BFGS: 297 16:59:16 -945.361798 8.3272 BFGS: 298 16:59:16 -947.353878 8.3493 BFGS: 299 16:59:16 -949.335760 8.3650 BFGS: 300 16:59:16 -951.295311 8.3759 BFGS: 301 16:59:17 -953.219711 8.3808 BFGS: 302 16:59:17 -955.101323 8.3801 BFGS: 303 16:59:17 -956.931136 8.3734 BFGS: 304 16:59:17 -958.702567 8.3603 BFGS: 305 16:59:17 -960.413120 8.3444 BFGS: 306 16:59:18 -962.052436 8.3200 BFGS: 307 16:59:18 -963.634553 8.2910 BFGS: 308 16:59:18 -965.157771 8.2577 BFGS: 309 16:59:18 -966.624815 8.2250 BFGS: 310 16:59:18 -968.031836 8.1844 BFGS: 311 16:59:18 -969.395913 8.1405 BFGS: 312 16:59:19 -970.719577 8.0968 BFGS: 313 16:59:19 -971.999071 8.0479 BFGS: 314 16:59:19 -973.247565 7.9971 BFGS: 315 16:59:19 -974.465810 7.9445 BFGS: 316 16:59:20 -975.656468 7.8904 BFGS: 317 16:59:20 -976.822419 7.8348 BFGS: 318 16:59:20 -977.966466 7.7781 BFGS: 319 16:59:20 -979.091211 7.7202 BFGS: 320 16:59:20 -980.199071 7.6614 BFGS: 321 16:59:21 -981.292306 7.6018 BFGS: 322 16:59:21 -982.373059 7.5415 BFGS: 323 16:59:21 -983.443385 7.4807 BFGS: 324 16:59:21 -984.505279 7.4194 BFGS: 325 16:59:22 -985.560587 7.3578 BFGS: 326 16:59:22 -986.611388 7.2959 BFGS: 327 16:59:22 -987.659485 7.2344 BFGS: 328 16:59:23 -988.705985 7.1724 BFGS: 329 16:59:23 -989.753890 7.1105 BFGS: 330 16:59:23 -990.804531 7.0489 BFGS: 331 16:59:23 -991.859568 6.9889 BFGS: 332 16:59:23 -992.920605 7.0702 BFGS: 333 16:59:23 -993.989152 7.1506 BFGS: 334 16:59:24 -995.066613 7.2297 BFGS: 335 16:59:24 -996.154266 7.3073 BFGS: 336 16:59:24 -997.253249 7.3828 BFGS: 337 16:59:24 -998.364546 7.4561 BFGS: 338 16:59:25 -999.488967 7.5266 BFGS: 339 16:59:25 -1000.627144 7.5941 BFGS: 340 16:59:25 -1001.779519 7.6582 BFGS: 341 16:59:25 -1002.946246 7.7186 BFGS: 342 16:59:26 -1004.127703 7.7748 BFGS: 343 16:59:26 -1005.316555 7.8264 BFGS: 344 16:59:26 -1006.525520 7.8731 BFGS: 345 16:59:26 -1007.746767 7.9151 BFGS: 346 16:59:26 -1008.981200 7.9519 BFGS: 347 16:59:26 -1010.227614 7.9832 BFGS: 348 16:59:26 -1011.485095 8.0086 BFGS: 349 16:59:26 -1012.752921 8.0232 BFGS: 350 16:59:27 -1014.024506 8.0391 BFGS: 351 16:59:27 -1015.308760 8.0469 BFGS: 352 16:59:27 -1016.599085 8.0479 BFGS: 353 16:59:27 -1017.893032 8.0419 BFGS: 354 16:59:27 -1019.192535 8.0285 BFGS: 355 16:59:28 -1020.495882 8.0079 BFGS: 356 16:59:28 -1021.792652 7.9800 BFGS: 357 16:59:28 -1023.102383 7.9442 BFGS: 358 16:59:28 -1024.408842 7.9016 BFGS: 359 16:59:29 -1025.717142 7.8505 BFGS: 360 16:59:29 -1027.023955 7.7909 BFGS: 361 16:59:29 -1028.329109 7.7224 BFGS: 362 16:59:29 -1029.630917 7.6447 BFGS: 363 16:59:29 -1030.923601 7.5593 BFGS: 364 16:59:29 -1032.215997 7.4622 BFGS: 365 16:59:30 -1033.496322 7.3565 BFGS: 366 16:59:30 -1034.764482 7.2425 BFGS: 367 16:59:30 -1036.018465 7.1181 BFGS: 368 16:59:30 -1037.250994 6.9868 BFGS: 369 16:59:30 -1038.463090 6.8452 BFGS: 370 16:59:31 -1039.646626 6.7018 BFGS: 371 16:59:31 -1040.797888 6.5460 BFGS: 372 16:59:32 -1041.916523 6.3868 BFGS: 373 16:59:33 -1042.984860 6.2318 BFGS: 374 16:59:33 -1044.029641 6.0696 BFGS: 375 16:59:34 -1045.017719 5.9165 BFGS: 376 16:59:35 -1045.974691 5.7619 BFGS: 377 16:59:35 -1046.881004 5.6164 BFGS: 378 16:59:36 -1047.753957 5.4733 BFGS: 379 16:59:36 -1048.582075 5.4605 BFGS: 380 16:59:36 -1049.378766 5.5624 BFGS: 381 16:59:36 -1050.136282 5.6606 BFGS: 382 16:59:37 -1050.866128 5.7493 BFGS: 383 16:59:37 -1051.561936 5.8330 BFGS: 384 16:59:37 -1052.234495 5.9056 BFGS: 385 16:59:37 -1052.877303 5.9727 BFGS: 386 16:59:38 -1053.501580 6.0264 BFGS: 387 16:59:38 -1054.099406 6.0748 BFGS: 388 16:59:38 -1054.683586 6.1069 BFGS: 389 16:59:38 -1055.243358 6.1348 BFGS: 390 16:59:39 -1055.794909 6.1420 BFGS: 391 16:59:39 -1056.322345 6.1480 BFGS: 392 16:59:39 -1056.848476 6.1256 BFGS: 393 16:59:39 -1057.347709 6.1092 BFGS: 394 16:59:40 -1057.855687 6.0501 BFGS: 395 16:59:40 -1058.329144 6.0122 BFGS: 396 16:59:40 -1058.826242 5.9062 BFGS: 397 16:59:40 -1059.275654 5.8472 BFGS: 398 16:59:41 -1059.765314 5.6862 BFGS: 399 16:59:41 -1060.197482 5.5956 BFGS: 400 16:59:41 -1060.674028 5.3871 BFGS: 401 16:59:42 -1061.101516 5.2400 BFGS: 402 16:59:42 -1061.563191 4.9872 BFGS: 403 16:59:42 -1061.994175 4.7627 BFGS: 404 16:59:42 -1062.449078 4.4457 BFGS: 405 16:59:42 -1062.889045 4.1211 BFGS: 406 16:59:43 -1063.351043 3.6974 BFGS: 407 16:59:43 -1063.812740 3.2230 BFGS: 408 16:59:43 -1064.310276 2.5954 BFGS: 409 16:59:43 -1064.844526 2.2611 BFGS: 410 16:59:43 -1065.530060 2.0754 BFGS: 411 16:59:43 -1066.031039 1.7749 BFGS: 412 16:59:44 -1066.491379 1.4214 BFGS: 413 16:59:44 -1066.780682 1.1386 BFGS: 414 16:59:44 -1066.974650 0.8640 BFGS: 415 16:59:44 -1067.085770 0.5669 BFGS: 416 16:59:45 -1067.113432 0.3740 BFGS: 417 16:59:45 -1067.122543 0.3011 BFGS: 418 16:59:45 -1067.139844 0.3136 BFGS: 419 16:59:46 -1067.149529 0.3032 BFGS: 420 16:59:46 -1067.155490 0.2688 BFGS: 421 16:59:46 -1067.157420 0.2486 BFGS: 422 16:59:47 -1067.158705 0.2251 BFGS: 423 16:59:47 -1067.159306 0.2174 BFGS: 424 16:59:47 -1067.160193 0.2609 BFGS: 425 16:59:48 -1067.160499 0.2804 BFGS: 426 16:59:48 -1067.160765 0.2928 BFGS: 427 16:59:48 -1067.160903 0.2972 BFGS: 428 16:59:49 -1067.161042 0.3007 BFGS: 429 16:59:49 -1067.161107 0.3028 BFGS: 430 16:59:49 -1067.161147 0.3041 BFGS: 431 16:59:50 -1067.161164 0.3048 BFGS: 432 16:59:50 -1067.161172 0.3056 BFGS: 433 16:59:51 -1067.161173 0.3057 BFGS: 434 16:59:51 -1067.161176 0.3054 BFGS: 435 16:59:52 -1067.161177 0.3051 BFGS: 436 16:59:52 -1067.161177 0.3046 BFGS: 437 16:59:53 -1067.161177 0.3044 BFGS: 438 16:59:53 -1067.161178 0.3040 BFGS: 439 16:59:53 -1067.161178 0.3039 BFGS: 440 16:59:53 -1067.161178 0.3038 BFGS: 441 16:59:54 -1067.161178 0.3037 BFGS: 442 16:59:54 -1067.161178 0.3034 BFGS: 443 16:59:54 -1067.161178 0.3031 BFGS: 444 16:59:54 -1067.161179 0.3025 BFGS: 445 16:59:55 -1067.161182 0.3016 BFGS: 446 16:59:55 -1067.161190 0.3000 BFGS: 447 16:59:55 -1067.161209 0.2974 BFGS: 448 16:59:55 -1067.161260 0.2930 BFGS: 449 16:59:55 -1067.161393 0.2855 BFGS: 450 16:59:56 -1067.161739 0.2725 BFGS: 451 16:59:56 -1067.162626 0.2493 BFGS: 452 16:59:56 -1067.164824 0.2077 BFGS: 453 16:59:56 -1067.169832 0.1950 BFGS: 454 16:59:56 -1067.179172 0.2034 BFGS: 455 16:59:56 -1067.190579 0.1509 BFGS: 456 16:59:57 -1067.197217 0.0575 BFGS: 457 16:59:57 -1067.198601 0.0179 BFGS: 458 16:59:57 -1067.198688 0.0016 BFGS: 459 16:59:57 -1067.198690 0.0001 BFGS: 460 16:59:57 -1067.198690 0.0000 BFGS: 461 16:59:57 -1067.198690 0.0000 BFGS: 462 16:59:57 -1067.198690 0.0000 BFGS: 463 16:59:58 -1067.198690 0.0000 BFGS: 464 16:59:58 -1067.198690 0.0000 BFGS: 465 16:59:58 -1067.198690 0.0000 BFGS: 466 16:59:58 -1067.198690 0.0000 Minimization converged after 466 steps. Maximum force component: 6.1114436560917295e-09 eV/Angstrom Maximum stress component: 7.620544257457357e-11 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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.67846040e-01 2.28952801e-33 4.82306863e-34] [3.32153960e-01 5.94394519e-34 3.54508966e-33] [0.00000000e+00 6.67846040e-01 2.58395925e-33] [3.82975114e-33 3.32153960e-01 7.11525010e-34] [2.73094575e-33 0.00000000e+00 6.67846040e-01] [6.35547045e-34 3.66997111e-33 3.32153960e-01] [1.64539697e-01 5.00000000e-01 2.99589478e-34] [8.35460303e-01 5.00000000e-01 7.48973695e-35] [0.00000000e+00 1.64539697e-01 5.00000000e-01] [1.30978291e-35 8.35460303e-01 5.00000000e-01] [5.00000000e-01 2.90227307e-34 1.64539697e-01] [5.00000000e-01 0.00000000e+00 8.35460303e-01] [5.00000000e-01 1.64539697e-01 3.74486847e-34] [5.00000000e-01 8.35460303e-01 0.00000000e+00] [1.64539697e-01 0.00000000e+00 5.00000000e-01] [8.35460303e-01 6.74076325e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.35460303e-01] [0.00000000e+00 5.00000000e-01 1.64539697e-01] [4.76099494e-36 6.67962689e-01 6.67962689e-01] [5.65809988e-37 3.32037311e-01 6.67962689e-01] [1.30877216e-35 6.67962689e-01 3.32037311e-01] [1.20000918e-35 3.32037311e-01 3.32037311e-01] [6.67962689e-01 0.00000000e+00 6.67962689e-01] [6.67962689e-01 9.17492776e-34 3.32037311e-01] [3.32037311e-01 6.36627641e-34 6.67962689e-01] [3.32037311e-01 8.23871064e-34 3.32037311e-01] [6.67962689e-01 6.67962689e-01 5.61730271e-34] [3.32037311e-01 6.67962689e-01 5.99178956e-34] [6.67962689e-01 3.32037311e-01 9.36217119e-34] [3.32037311e-01 3.32037311e-01 8.80044092e-34] [2.82969117e-37 8.35835341e-01 8.35835341e-01] [5.55477503e-37 1.64164659e-01 8.35835341e-01] [0.00000000e+00 8.35835341e-01 1.64164659e-01] [7.66604116e-36 1.64164659e-01 1.64164659e-01] [8.35835341e-01 6.74076325e-34 8.35835341e-01] [8.35835341e-01 0.00000000e+00 1.64164659e-01] [1.64164659e-01 7.48973695e-34 8.35835341e-01] [1.64164659e-01 0.00000000e+00 1.64164659e-01] [8.35835341e-01 8.35835341e-01 7.48973695e-34] [1.64164659e-01 8.35835341e-01 7.48973695e-34] [8.35835341e-01 1.64164659e-01 0.00000000e+00] [1.64164659e-01 1.64164659e-01 0.00000000e+00] [5.00000000e-01 8.38237668e-01 6.67796362e-01] [5.00000000e-01 1.61762332e-01 6.67796362e-01] [5.00000000e-01 8.38237668e-01 3.32203638e-01] [5.00000000e-01 1.61762332e-01 3.32203638e-01] [6.67796362e-01 5.00000000e-01 8.38237668e-01] [6.67796362e-01 5.00000000e-01 1.61762332e-01] [3.32203638e-01 5.00000000e-01 8.38237668e-01] [3.32203638e-01 5.00000000e-01 1.61762332e-01] [8.38237668e-01 6.67796362e-01 5.00000000e-01] [1.61762332e-01 6.67796362e-01 5.00000000e-01] [8.38237668e-01 3.32203638e-01 5.00000000e-01] [1.61762332e-01 3.32203638e-01 5.00000000e-01] [8.38237668e-01 5.00000000e-01 3.32203638e-01] [1.61762332e-01 5.00000000e-01 3.32203638e-01] [8.38237668e-01 5.00000000e-01 6.67796362e-01] [1.61762332e-01 5.00000000e-01 6.67796362e-01] [5.00000000e-01 6.67796362e-01 1.61762332e-01] [5.00000000e-01 6.67796362e-01 8.38237668e-01] [5.00000000e-01 3.32203638e-01 1.61762332e-01] [5.00000000e-01 3.32203638e-01 8.38237668e-01] [6.67796362e-01 8.38237668e-01 5.00000000e-01] [6.67796362e-01 1.61762332e-01 5.00000000e-01] [3.32203638e-01 8.38237668e-01 5.00000000e-01] [3.32203638e-01 1.61762332e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.87243424e-34] [6.66859972e-01 5.00000000e-01 5.00000000e-01] [3.33140028e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.66859972e-01 5.00000000e-01] [5.00000000e-01 3.33140028e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.66859972e-01] [5.00000000e-01 5.00000000e-01 3.33140028e-01] [6.66524197e-01 6.66524197e-01 6.66524197e-01] [3.33475803e-01 3.33475803e-01 6.66524197e-01] [3.33475803e-01 6.66524197e-01 3.33475803e-01] [6.66524197e-01 3.33475803e-01 3.33475803e-01] [6.66524197e-01 6.66524197e-01 3.33475803e-01] [3.33475803e-01 3.33475803e-01 3.33475803e-01] [6.66524197e-01 3.33475803e-01 6.66524197e-01] [3.33475803e-01 6.66524197e-01 6.66524197e-01] [8.32065489e-01 8.32065489e-01 6.69230136e-01] [1.67934511e-01 1.67934511e-01 6.69230136e-01] [1.67934511e-01 8.32065489e-01 3.30769864e-01] [8.32065489e-01 1.67934511e-01 3.30769864e-01] [6.69230136e-01 8.32065489e-01 8.32065489e-01] [6.69230136e-01 1.67934511e-01 1.67934511e-01] [3.30769864e-01 1.67934511e-01 8.32065489e-01] [3.30769864e-01 8.32065489e-01 1.67934511e-01] [8.32065489e-01 6.69230136e-01 8.32065489e-01] [1.67934511e-01 6.69230136e-01 1.67934511e-01] [8.32065489e-01 3.30769864e-01 1.67934511e-01] [1.67934511e-01 3.30769864e-01 8.32065489e-01] [8.32065489e-01 8.32065489e-01 3.30769864e-01] [1.67934511e-01 1.67934511e-01 3.30769864e-01] [8.32065489e-01 1.67934511e-01 6.69230136e-01] [1.67934511e-01 8.32065489e-01 6.69230136e-01] [8.32065489e-01 6.69230136e-01 1.67934511e-01] [1.67934511e-01 6.69230136e-01 8.32065489e-01] [1.67934511e-01 3.30769864e-01 1.67934511e-01] [8.32065489e-01 3.30769864e-01 8.32065489e-01] [6.69230136e-01 8.32065489e-01 1.67934511e-01] [6.69230136e-01 1.67934511e-01 8.32065489e-01] [3.30769864e-01 8.32065489e-01 8.32065489e-01] [3.30769864e-01 1.67934511e-01 1.67934511e-01]] cellpar = Cell([[10.285701393083981, -1.7533336720381104e-31, 3.033885094088226e-32], [-2.547519873492248e-32, 10.285701393083981, -4.758865038473322e-18], [-2.9050691450840676e-32, -4.7588650384732705e-18, 10.285701393083981]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.31954296e-09 -9.06786367e-41 1.56905995e-41] [-5.31954296e-09 6.76165643e-31 -1.56905998e-41] [-1.31752234e-41 5.31954296e-09 -2.46084430e-27] [ 1.31752234e-41 -5.31954296e-09 2.46152046e-27] [-1.50243912e-41 -2.46118238e-27 5.31954296e-09] [ 6.76165643e-31 2.46118238e-27 -5.31954296e-09] [-1.28619426e-11 2.02849693e-30 -3.79387072e-44] [ 1.28619426e-11 -2.02849693e-30 3.38082821e-31] [ 1.69041411e-31 -1.28619426e-11 7.97930638e-30] [-5.07124232e-31 1.28619426e-11 -7.30314074e-30] [ 6.76165643e-31 5.78176804e-30 -1.28619426e-11] [-2.70466257e-30 -5.61272663e-30 1.28619426e-11] [ 1.35233129e-30 -1.28619426e-11 5.61272663e-30] [ 1.35233129e-30 1.28619426e-11 -5.27464381e-30] [-1.28619426e-11 1.01424846e-30 1.35233129e-30] [ 1.28619426e-11 5.07124232e-31 -6.76165643e-31] [ 6.76165643e-31 -5.95080945e-30 1.28619426e-11] [ 6.76165643e-31 7.30314074e-30 -1.28619426e-11] [ 3.23975870e-41 -6.11144366e-09 -6.11144366e-09] [ 2.12444650e-42 6.11144366e-09 -6.11144366e-09] [-2.12444650e-42 -6.11144366e-09 6.11144366e-09] [-3.23975870e-41 6.11144366e-09 6.11144366e-09] [-6.11144366e-09 2.82756950e-27 -6.11144366e-09] [-6.11144366e-09 -2.82756950e-27 6.11144366e-09] [ 6.11144366e-09 2.82756950e-27 -6.11144366e-09] [ 6.11144366e-09 -2.82756950e-27 6.11144366e-09] [-6.11144366e-09 -6.11144366e-09 2.82756950e-27] [ 6.11144366e-09 -6.11144366e-09 2.82756950e-27] [-6.11144366e-09 6.11144366e-09 -2.82756950e-27] [ 6.11144366e-09 6.11144366e-09 -2.82756950e-27] [ 3.38082821e-31 -2.29167440e-09 -2.29167440e-09] [ 7.96626775e-43 2.29167440e-09 -2.29167440e-09] [-7.96626775e-43 -2.29167440e-09 2.29167440e-09] [ 3.38082821e-31 2.29167440e-09 2.29167440e-09] [-2.29167440e-09 1.06028444e-27 -2.29167440e-09] [-2.29167440e-09 -1.06028444e-27 2.29167440e-09] [ 2.29167440e-09 1.06028444e-27 -2.29167440e-09] [ 2.29167440e-09 -1.05994636e-27 2.29167440e-09] [-2.29167440e-09 -2.29167440e-09 1.06028444e-27] [ 2.29167440e-09 -2.29167440e-09 1.06028444e-27] [-2.29167440e-09 2.29167440e-09 -1.06019992e-27] [ 2.29167440e-09 2.29167440e-09 -1.05994636e-27] [-1.27848087e-41 2.92114170e-09 1.96498107e-09] [ 1.68511666e-42 -2.92114170e-09 1.96498107e-09] [-1.68511666e-42 2.92114170e-09 -1.96498107e-09] [ 1.27848087e-41 -2.92114170e-09 -1.96498107e-09] [ 1.96498107e-09 -1.35151883e-27 2.92114170e-09] [ 1.96498107e-09 1.35151883e-27 -2.92114170e-09] [-1.96498107e-09 -1.35151883e-27 2.92114170e-09] [-1.96498107e-09 1.35151883e-27 -2.92114170e-09] [ 2.92114170e-09 1.96498107e-09 -9.09133889e-28] [-2.92114170e-09 1.96498107e-09 -9.09133889e-28] [ 2.92114170e-09 -1.96498107e-09 9.09133889e-28] [-2.92114170e-09 -1.96498107e-09 9.09133889e-28] [ 2.92114170e-09 9.09133889e-28 -1.96498107e-09] [-2.92114170e-09 9.09133889e-28 -1.96498107e-09] [ 2.92114170e-09 -9.09133889e-28 1.96498107e-09] [-2.92114170e-09 -9.09133889e-28 1.96498107e-09] [ 3.38361982e-42 1.96498107e-09 -2.92114170e-09] [-1.31171871e-41 1.96498107e-09 2.92114170e-09] [ 1.31171871e-41 -1.96498107e-09 -2.92114170e-09] [-3.38361982e-42 -1.96498107e-09 2.92114170e-09] [ 1.96498107e-09 2.92114170e-09 -1.35151883e-27] [ 1.96498107e-09 -2.92114170e-09 1.35151883e-27] [-1.96498107e-09 2.92114170e-09 -1.35151883e-27] [-1.96498107e-09 -2.92114170e-09 1.35151883e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10616514e-09 -1.88560459e-41 -1.69041411e-31] [-1.10616514e-09 1.88560460e-41 -1.69041411e-31] [-2.73970394e-42 1.10616514e-09 -5.11956268e-28] [ 2.73970394e-42 -1.10616514e-09 5.11956268e-28] [-8.45207053e-32 -5.11787227e-28 1.10616514e-09] [ 1.05650882e-31 5.11787227e-28 -1.10616514e-09] [ 9.93221499e-10 9.93221499e-10 9.93221499e-10] [-9.93221499e-10 -9.93221499e-10 9.93221499e-10] [-9.93221499e-10 9.93221499e-10 -9.93221499e-10] [ 9.93221499e-10 -9.93221499e-10 -9.93221499e-10] [ 9.93221499e-10 9.93221499e-10 -9.93221499e-10] [-9.93221499e-10 -9.93221499e-10 -9.93221499e-10] [ 9.93221499e-10 -9.93221499e-10 9.93221499e-10] [-9.93221499e-10 9.93221499e-10 9.93221499e-10] [-1.64066242e-09 -1.64066242e-09 1.01223061e-09] [ 1.64066242e-09 1.64066242e-09 1.01223061e-09] [ 1.64066242e-09 -1.64066242e-09 -1.01223061e-09] [-1.64066242e-09 1.64066242e-09 -1.01223061e-09] [ 1.01223061e-09 -1.64066242e-09 -1.64066242e-09] [ 1.01223061e-09 1.64066242e-09 1.64066242e-09] [-1.01223061e-09 1.64066242e-09 -1.64066242e-09] [-1.01223061e-09 -1.64066242e-09 1.64066242e-09] [-1.64066242e-09 1.01223061e-09 -1.64066242e-09] [ 1.64066242e-09 1.01223061e-09 1.64066242e-09] [-1.64066242e-09 -1.01223061e-09 1.64066242e-09] [ 1.64066242e-09 -1.01223061e-09 -1.64066242e-09] [-1.64066242e-09 -1.64066242e-09 -1.01223061e-09] [ 1.64066242e-09 1.64066242e-09 -1.01223061e-09] [-1.64066242e-09 1.64066242e-09 1.01223061e-09] [ 1.64066242e-09 -1.64066242e-09 1.01223061e-09] [-1.64066242e-09 1.01223061e-09 1.64066242e-09] [ 1.64066242e-09 1.01223061e-09 -1.64066242e-09] [ 1.64066242e-09 -1.01223061e-09 1.64066242e-09] [-1.64066242e-09 -1.01223061e-09 -1.64066242e-09] [ 1.01223061e-09 -1.64066242e-09 1.64066242e-09] [ 1.01223061e-09 1.64066242e-09 -1.64066242e-09] [-1.01223061e-09 -1.64066242e-09 -1.64066242e-09] [-1.01223061e-09 1.64066242e-09 1.64066242e-09]] stress = [ 7.62054426e-11 7.62054426e-11 7.62054426e-11 -3.34387823e-28 -9.59681940e-59 6.06778540e-59] energy per atom = -9.881469348151663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0