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 15:47:00 -528.501817 8.208639 BFGS: 1 15:47:01 -534.188378 8.258107 BFGS: 2 15:47:01 -541.044186 8.308952 BFGS: 3 15:47:01 -549.284986 8.353948 BFGS: 4 15:47:02 -559.085586 8.383930 BFGS: 5 15:47:02 -569.657378 8.382147 BFGS: 6 15:47:02 -580.930731 8.333204 BFGS: 7 15:47:02 -593.454104 8.215353 BFGS: 8 15:47:03 -604.662915 8.003946 BFGS: 9 15:47:03 -613.966945 7.688699 BFGS: 10 15:47:03 -619.818897 7.432338 BFGS: 11 15:47:04 -624.309386 7.256299 BFGS: 12 15:47:04 -628.351093 7.119163 BFGS: 13 15:47:05 -632.253859 7.004403 BFGS: 14 15:47:05 -636.115410 6.896193 BFGS: 15 15:47:05 -639.930358 6.789370 BFGS: 16 15:47:05 -643.622839 6.679032 BFGS: 17 15:47:06 -647.108158 6.564748 BFGS: 18 15:47:06 -650.352358 6.448504 BFGS: 19 15:47:06 -653.380180 6.332150 BFGS: 20 15:47:07 -656.250499 6.222757 BFGS: 21 15:47:07 -659.017829 6.122238 BFGS: 22 15:47:07 -661.733575 6.023614 BFGS: 23 15:47:08 -664.430845 5.928122 BFGS: 24 15:47:08 -667.130343 5.833277 BFGS: 25 15:47:08 -669.839513 5.736727 BFGS: 26 15:47:09 -672.559939 5.636981 BFGS: 27 15:47:09 -675.292510 5.533220 BFGS: 28 15:47:10 -678.035112 5.425306 BFGS: 29 15:47:10 -680.778650 5.311230 BFGS: 30 15:47:11 -683.501476 5.191105 BFGS: 31 15:47:11 -686.167361 5.199914 BFGS: 32 15:47:11 -688.723518 5.598960 BFGS: 33 15:47:12 -691.110406 5.966810 BFGS: 34 15:47:12 -693.281472 6.295916 BFGS: 35 15:47:13 -695.220498 6.579332 BFGS: 36 15:47:13 -696.949569 6.816710 BFGS: 37 15:47:13 -698.511870 7.010965 BFGS: 38 15:47:14 -699.952078 7.166137 BFGS: 39 15:47:14 -701.305841 7.285751 BFGS: 40 15:47:15 -702.597984 7.372257 BFGS: 41 15:47:15 -703.844925 7.427207 BFGS: 42 15:47:16 -705.057273 7.451708 BFGS: 43 15:47:16 -706.242011 7.446835 BFGS: 44 15:47:16 -707.403797 7.414673 BFGS: 45 15:47:17 -708.545515 7.354873 BFGS: 46 15:47:17 -709.669903 7.271075 BFGS: 47 15:47:17 -710.778982 7.165596 BFGS: 48 15:47:18 -711.874454 7.040838 BFGS: 49 15:47:18 -712.958035 6.899484 BFGS: 50 15:47:18 -714.031579 6.744049 BFGS: 51 15:47:19 -715.097379 6.576702 BFGS: 52 15:47:19 -716.156312 6.399348 BFGS: 53 15:47:19 -717.211304 6.215356 BFGS: 54 15:47:20 -718.263178 6.026809 BFGS: 55 15:47:20 -719.312734 5.948094 BFGS: 56 15:47:21 -720.361013 5.914144 BFGS: 57 15:47:21 -721.408144 5.876362 BFGS: 58 15:47:21 -722.453821 5.834407 BFGS: 59 15:47:22 -723.497450 5.788120 BFGS: 60 15:47:22 -724.537370 5.736388 BFGS: 61 15:47:23 -725.571850 5.679074 BFGS: 62 15:47:23 -726.598999 5.615275 BFGS: 63 15:47:24 -727.616998 5.544941 BFGS: 64 15:47:24 -728.624102 5.467567 BFGS: 65 15:47:24 -729.619027 5.383571 BFGS: 66 15:47:25 -730.601021 5.293454 BFGS: 67 15:47:25 -731.569833 5.198055 BFGS: 68 15:47:26 -732.525855 5.098291 BFGS: 69 15:47:26 -733.469840 4.995189 BFGS: 70 15:47:27 -734.402837 4.889735 BFGS: 71 15:47:27 -735.326207 4.782827 BFGS: 72 15:47:28 -736.241540 4.676649 BFGS: 73 15:47:28 -737.148919 4.569617 BFGS: 74 15:47:29 -738.050044 4.462823 BFGS: 75 15:47:29 -738.945725 4.356660 BFGS: 76 15:47:30 -739.836640 4.251411 BFGS: 77 15:47:30 -740.723338 4.147270 BFGS: 78 15:47:31 -741.606284 4.044367 BFGS: 79 15:47:31 -742.485774 3.942783 BFGS: 80 15:47:31 -743.362096 3.842553 BFGS: 81 15:47:32 -744.235747 3.743688 BFGS: 82 15:47:32 -745.106465 3.646362 BFGS: 83 15:47:32 -745.974846 3.550264 BFGS: 84 15:47:33 -746.840597 3.455700 BFGS: 85 15:47:33 -747.703924 3.362335 BFGS: 86 15:47:35 -748.564325 3.270154 BFGS: 87 15:47:36 -749.422589 3.179403 BFGS: 88 15:47:36 -750.279057 3.089030 BFGS: 89 15:47:37 -751.132766 3.091897 BFGS: 90 15:47:37 -751.984508 3.108027 BFGS: 91 15:47:38 -752.834281 3.124522 BFGS: 92 15:47:39 -753.682148 3.141482 BFGS: 93 15:47:39 -754.528161 3.158946 BFGS: 94 15:47:40 -755.372413 3.241647 BFGS: 95 15:47:40 -756.214968 3.325475 BFGS: 96 15:47:41 -757.056000 3.409867 BFGS: 97 15:47:42 -757.895728 3.494436 BFGS: 98 15:47:42 -758.734464 3.578580 BFGS: 99 15:47:42 -759.572641 3.661430 BFGS: 100 15:47:43 -760.410954 3.741836 BFGS: 101 15:47:43 -761.249673 3.818788 BFGS: 102 15:47:44 -762.089625 3.890067 BFGS: 103 15:47:45 -762.931571 3.959381 BFGS: 104 15:47:45 -763.774370 4.012547 BFGS: 105 15:47:46 -764.617967 4.058578 BFGS: 106 15:47:46 -765.461482 4.096396 BFGS: 107 15:47:47 -766.303115 4.122875 BFGS: 108 15:47:48 -767.140733 4.140298 BFGS: 109 15:47:49 -767.971991 4.148792 BFGS: 110 15:47:49 -768.794236 4.149452 BFGS: 111 15:47:50 -769.606008 4.150399 BFGS: 112 15:47:51 -770.407016 4.137018 BFGS: 113 15:47:51 -771.193716 4.123836 BFGS: 114 15:47:52 -771.967253 4.105873 BFGS: 115 15:47:53 -772.727403 4.084754 BFGS: 116 15:47:54 -773.474021 4.062245 BFGS: 117 15:47:55 -774.207973 4.039391 BFGS: 118 15:47:57 -774.928885 4.088910 BFGS: 119 15:47:58 -775.638218 4.138209 BFGS: 120 15:47:58 -776.336685 4.186978 BFGS: 121 15:47:59 -777.025044 4.235179 BFGS: 122 15:48:00 -777.704067 4.282787 BFGS: 123 15:48:00 -778.374518 4.329788 BFGS: 124 15:48:01 -779.037139 4.376180 BFGS: 125 15:48:02 -779.692645 4.421964 BFGS: 126 15:48:02 -780.341717 4.467570 BFGS: 127 15:48:03 -780.984995 4.512367 BFGS: 128 15:48:04 -781.623081 4.556765 BFGS: 129 15:48:05 -782.256476 4.600567 BFGS: 130 15:48:06 -782.885594 4.643397 BFGS: 131 15:48:08 -783.511161 4.685702 BFGS: 132 15:48:08 -784.133591 4.727482 BFGS: 133 15:48:09 -784.753269 4.769166 BFGS: 134 15:48:10 -785.370374 4.809878 BFGS: 135 15:48:10 -785.985395 4.850082 BFGS: 136 15:48:11 -786.598592 4.889776 BFGS: 137 15:48:11 -787.210282 4.929388 BFGS: 138 15:48:12 -787.820175 4.968435 BFGS: 139 15:48:12 -788.428966 5.007823 BFGS: 140 15:48:13 -789.035854 5.046498 BFGS: 141 15:48:14 -789.639814 5.082796 BFGS: 142 15:48:14 -790.243468 5.118952 BFGS: 143 15:48:15 -790.846852 5.154927 BFGS: 144 15:48:16 -791.450003 5.190900 BFGS: 145 15:48:16 -792.052554 5.225908 BFGS: 146 15:48:17 -792.655018 5.260473 BFGS: 147 15:48:17 -793.257434 5.294577 BFGS: 148 15:48:18 -793.859834 5.328281 BFGS: 149 15:48:18 -794.462160 5.361420 BFGS: 150 15:48:19 -795.064535 5.395334 BFGS: 151 15:48:20 -795.666422 5.427387 BFGS: 152 15:48:20 -796.268332 5.458980 BFGS: 153 15:48:20 -796.870281 5.490195 BFGS: 154 15:48:21 -797.472312 5.522221 BFGS: 155 15:48:21 -798.073085 5.552337 BFGS: 156 15:48:22 -798.673742 5.582057 BFGS: 157 15:48:22 -799.274199 5.611389 BFGS: 158 15:48:23 -799.874359 5.640346 BFGS: 159 15:48:23 -800.474132 5.669018 BFGS: 160 15:48:23 -801.073338 5.697270 BFGS: 161 15:48:24 -801.671993 5.725282 BFGS: 162 15:48:25 -802.269951 5.752920 BFGS: 163 15:48:25 -802.867261 5.780295 BFGS: 164 15:48:26 -803.464013 5.809966 BFGS: 165 15:48:26 -804.059006 5.840517 BFGS: 166 15:48:27 -804.651645 5.868095 BFGS: 167 15:48:27 -805.243701 5.894400 BFGS: 168 15:48:28 -805.836320 5.924473 BFGS: 169 15:48:28 -806.426935 5.952893 BFGS: 170 15:48:29 -807.018047 5.980442 BFGS: 171 15:48:29 -807.609318 6.006467 BFGS: 172 15:48:30 -808.202044 6.033709 BFGS: 173 15:48:30 -808.795408 6.059504 BFGS: 174 15:48:31 -809.390261 6.085216 BFGS: 175 15:48:32 -809.986594 6.111665 BFGS: 176 15:48:33 -810.582907 6.136944 BFGS: 177 15:48:33 -811.180660 6.162308 BFGS: 178 15:48:34 -811.779520 6.187704 BFGS: 179 15:48:35 -812.379099 6.212862 BFGS: 180 15:48:35 -812.979158 6.237297 BFGS: 181 15:48:36 -813.580238 6.264015 BFGS: 182 15:48:37 -814.181248 6.287995 BFGS: 183 15:48:37 -814.783236 6.311618 BFGS: 184 15:48:39 -815.386376 6.337419 BFGS: 185 15:48:39 -815.989313 6.360153 BFGS: 186 15:48:40 -816.593454 6.382494 BFGS: 187 15:48:40 -817.198868 6.404415 BFGS: 188 15:48:41 -817.805748 6.426333 BFGS: 189 15:48:41 -818.413647 6.447723 BFGS: 190 15:48:41 -819.023162 6.468167 BFGS: 191 15:48:42 -819.634925 6.488163 BFGS: 192 15:48:42 -820.249183 6.507689 BFGS: 193 15:48:43 -820.866212 6.526432 BFGS: 194 15:48:43 -821.486467 6.547568 BFGS: 195 15:48:44 -822.107341 6.565114 BFGS: 196 15:48:44 -822.732431 6.582269 BFGS: 197 15:48:45 -823.361831 6.599410 BFGS: 198 15:48:46 -823.995473 6.615586 BFGS: 199 15:48:47 -824.633676 6.631224 BFGS: 200 15:48:48 -825.276535 6.646287 BFGS: 201 15:48:50 -825.924117 6.660745 BFGS: 202 15:48:50 -826.576551 6.675862 BFGS: 203 15:48:51 -827.233302 6.689002 BFGS: 204 15:48:51 -827.894940 6.701468 BFGS: 205 15:48:52 -828.561329 6.713237 BFGS: 206 15:48:52 -829.232309 6.724286 BFGS: 207 15:48:54 -829.907702 6.734821 BFGS: 208 15:48:55 -830.587238 6.744376 BFGS: 209 15:48:55 -831.270690 6.753173 BFGS: 210 15:48:57 -831.957797 6.761649 BFGS: 211 15:48:58 -832.647849 6.768896 BFGS: 212 15:48:58 -833.340954 6.775381 BFGS: 213 15:48:59 -834.036935 6.782216 BFGS: 214 15:48:59 -834.733870 6.787060 BFGS: 215 15:48:59 -835.433189 6.791197 BFGS: 216 15:49:00 -836.134792 6.797231 BFGS: 217 15:49:01 -836.834568 6.802152 BFGS: 218 15:49:02 -837.534176 6.803567 BFGS: 219 15:49:03 -838.236322 6.804475 BFGS: 220 15:49:03 -838.940573 6.804838 BFGS: 221 15:49:04 -839.646658 6.804638 BFGS: 222 15:49:05 -840.354440 6.803870 BFGS: 223 15:49:05 -841.063901 6.802542 BFGS: 224 15:49:06 -841.775289 6.801789 BFGS: 225 15:49:07 -842.487663 6.800719 BFGS: 226 15:49:07 -843.201513 6.797756 BFGS: 227 15:49:08 -843.918418 6.794357 BFGS: 228 15:49:08 -844.638752 6.790769 BFGS: 229 15:49:08 -845.362886 6.786557 BFGS: 230 15:49:09 -846.091744 6.782676 BFGS: 231 15:49:09 -846.825590 6.779603 BFGS: 232 15:49:09 -847.564709 6.774742 BFGS: 233 15:49:09 -848.311099 6.769954 BFGS: 234 15:49:09 -849.065697 6.765064 BFGS: 235 15:49:09 -849.829629 6.759708 BFGS: 236 15:49:09 -850.605045 6.754495 BFGS: 237 15:49:10 -851.393360 6.749521 BFGS: 238 15:49:10 -852.196150 6.744893 BFGS: 239 15:49:10 -853.015128 6.740732 BFGS: 240 15:49:10 -853.852141 6.737166 BFGS: 241 15:49:11 -854.709145 6.734333 BFGS: 242 15:49:11 -855.588184 6.732379 BFGS: 243 15:49:12 -856.491355 6.731451 BFGS: 244 15:49:13 -857.420772 6.731699 BFGS: 245 15:49:13 -858.378512 6.733270 BFGS: 246 15:49:14 -859.366639 6.737210 BFGS: 247 15:49:15 -860.385354 6.741722 BFGS: 248 15:49:15 -861.438285 6.748435 BFGS: 249 15:49:16 -862.525602 6.756453 BFGS: 250 15:49:17 -863.649596 6.766626 BFGS: 251 15:49:18 -864.810188 6.778511 BFGS: 252 15:49:19 -866.007915 6.793109 BFGS: 253 15:49:19 -867.241174 6.809318 BFGS: 254 15:49:21 -868.508740 6.827309 BFGS: 255 15:49:22 -869.809527 6.847485 BFGS: 256 15:49:23 -871.137136 6.870731 BFGS: 257 15:49:23 -872.486316 6.892147 BFGS: 258 15:49:24 -873.861501 6.917498 BFGS: 259 15:49:25 -875.248495 6.940360 BFGS: 260 15:49:26 -876.655848 6.964136 BFGS: 261 15:49:27 -878.078342 6.985656 BFGS: 262 15:49:28 -879.518499 7.013492 BFGS: 263 15:49:29 -880.959376 7.037229 BFGS: 264 15:49:29 -882.417509 7.061275 BFGS: 265 15:49:30 -883.894246 7.085594 BFGS: 266 15:49:31 -885.393962 7.110864 BFGS: 267 15:49:32 -886.921506 7.136445 BFGS: 268 15:49:32 -888.486472 7.163924 BFGS: 269 15:49:33 -890.094906 7.193237 BFGS: 270 15:49:33 -891.753878 7.224449 BFGS: 271 15:49:33 -893.470630 7.258581 BFGS: 272 15:49:34 -895.247997 7.295858 BFGS: 273 15:49:34 -897.086001 7.336311 BFGS: 274 15:49:35 -898.981384 7.379824 BFGS: 275 15:49:36 -900.927531 7.425809 BFGS: 276 15:49:37 -902.915925 7.473785 BFGS: 277 15:49:37 -904.936516 7.523544 BFGS: 278 15:49:38 -906.977477 7.573367 BFGS: 279 15:49:39 -909.032578 7.623806 BFGS: 280 15:49:40 -911.092553 7.673343 BFGS: 281 15:49:41 -913.153567 7.722242 BFGS: 282 15:49:42 -915.210981 7.771114 BFGS: 283 15:49:43 -917.258377 7.820475 BFGS: 284 15:49:43 -919.290986 7.865343 BFGS: 285 15:49:44 -921.319880 7.909804 BFGS: 286 15:49:44 -923.340779 7.953013 BFGS: 287 15:49:45 -925.354299 7.994480 BFGS: 288 15:49:46 -927.363858 8.035499 BFGS: 289 15:49:47 -929.366945 8.074357 BFGS: 290 15:49:48 -931.368653 8.112490 BFGS: 291 15:49:48 -933.366442 8.148510 BFGS: 292 15:49:49 -935.366091 8.182990 BFGS: 293 15:49:49 -937.368065 8.216862 BFGS: 294 15:49:49 -939.369220 8.249992 BFGS: 295 15:49:50 -941.363565 8.277956 BFGS: 296 15:49:51 -943.364970 8.304430 BFGS: 297 15:49:51 -945.361798 8.327220 BFGS: 298 15:49:51 -947.353878 8.349336 BFGS: 299 15:49:52 -949.335760 8.365005 BFGS: 300 15:49:52 -951.295311 8.375878 BFGS: 301 15:49:53 -953.219711 8.380828 BFGS: 302 15:49:53 -955.101323 8.380065 BFGS: 303 15:49:54 -956.931136 8.373384 BFGS: 304 15:49:54 -958.702567 8.360332 BFGS: 305 15:49:55 -960.413120 8.344387 BFGS: 306 15:49:55 -962.052436 8.320017 BFGS: 307 15:49:55 -963.634553 8.291015 BFGS: 308 15:49:56 -965.157771 8.257689 BFGS: 309 15:49:56 -966.624815 8.225046 BFGS: 310 15:49:57 -968.031836 8.184440 BFGS: 311 15:49:57 -969.395913 8.140526 BFGS: 312 15:49:57 -970.719577 8.096813 BFGS: 313 15:49:58 -971.999071 8.047902 BFGS: 314 15:49:58 -973.247565 7.997094 BFGS: 315 15:49:59 -974.465810 7.944512 BFGS: 316 15:49:59 -975.656468 7.890363 BFGS: 317 15:50:00 -976.822419 7.834825 BFGS: 318 15:50:01 -977.966466 7.778058 BFGS: 319 15:50:01 -979.091211 7.720212 BFGS: 320 15:50:02 -980.199071 7.661425 BFGS: 321 15:50:02 -981.292306 7.601827 BFGS: 322 15:50:03 -982.373059 7.541542 BFGS: 323 15:50:03 -983.443385 7.480691 BFGS: 324 15:50:03 -984.505279 7.419428 BFGS: 325 15:50:03 -985.560587 7.357787 BFGS: 326 15:50:04 -986.611388 7.295922 BFGS: 327 15:50:04 -987.659485 7.234415 BFGS: 328 15:50:04 -988.705985 7.172413 BFGS: 329 15:50:04 -989.753890 7.110524 BFGS: 330 15:50:04 -990.804531 7.048852 BFGS: 331 15:50:04 -991.859568 6.988905 BFGS: 332 15:50:05 -992.920605 7.070201 BFGS: 333 15:50:05 -993.989152 7.150591 BFGS: 334 15:50:05 -995.066613 7.229730 BFGS: 335 15:50:05 -996.154266 7.307266 BFGS: 336 15:50:06 -997.253249 7.382838 BFGS: 337 15:50:06 -998.364546 7.456085 BFGS: 338 15:50:06 -999.488967 7.526643 BFGS: 339 15:50:07 -1000.627144 7.594148 BFGS: 340 15:50:07 -1001.779519 7.658241 BFGS: 341 15:50:07 -1002.946246 7.718584 BFGS: 342 15:50:07 -1004.127703 7.774812 BFGS: 343 15:50:08 -1005.316555 7.826361 BFGS: 344 15:50:08 -1006.525520 7.873083 BFGS: 345 15:50:09 -1007.746767 7.915146 BFGS: 346 15:50:09 -1008.981200 7.951926 BFGS: 347 15:50:09 -1010.227614 7.983166 BFGS: 348 15:50:10 -1011.485095 8.008609 BFGS: 349 15:50:10 -1012.752921 8.023158 BFGS: 350 15:50:10 -1014.024506 8.039115 BFGS: 351 15:50:10 -1015.308760 8.046938 BFGS: 352 15:50:11 -1016.599085 8.047907 BFGS: 353 15:50:11 -1017.893032 8.041948 BFGS: 354 15:50:11 -1019.192535 8.028490 BFGS: 355 15:50:11 -1020.495882 8.007900 BFGS: 356 15:50:11 -1021.792652 7.980028 BFGS: 357 15:50:12 -1023.102383 7.944227 BFGS: 358 15:50:12 -1024.408842 7.901647 BFGS: 359 15:50:12 -1025.717142 7.850489 BFGS: 360 15:50:13 -1027.023955 7.790892 BFGS: 361 15:50:13 -1028.329109 7.722361 BFGS: 362 15:50:13 -1029.630917 7.644746 BFGS: 363 15:50:14 -1030.923601 7.559287 BFGS: 364 15:50:14 -1032.215997 7.462244 BFGS: 365 15:50:14 -1033.496322 7.356450 BFGS: 366 15:50:15 -1034.764482 7.242462 BFGS: 367 15:50:15 -1036.018465 7.118150 BFGS: 368 15:50:15 -1037.250994 6.986835 BFGS: 369 15:50:15 -1038.463090 6.845169 BFGS: 370 15:50:16 -1039.646626 6.701825 BFGS: 371 15:50:16 -1040.797888 6.546031 BFGS: 372 15:50:16 -1041.916523 6.386762 BFGS: 373 15:50:17 -1042.984860 6.231845 BFGS: 374 15:50:17 -1044.029641 6.069554 BFGS: 375 15:50:17 -1045.017719 5.916482 BFGS: 376 15:50:18 -1045.974691 5.761934 BFGS: 377 15:50:18 -1046.881004 5.616378 BFGS: 378 15:50:18 -1047.753957 5.473304 BFGS: 379 15:50:18 -1048.582075 5.460458 BFGS: 380 15:50:19 -1049.378766 5.562399 BFGS: 381 15:50:19 -1050.136282 5.660622 BFGS: 382 15:50:19 -1050.866128 5.749250 BFGS: 383 15:50:19 -1051.561936 5.833039 BFGS: 384 15:50:19 -1052.234495 5.905579 BFGS: 385 15:50:20 -1052.877303 5.972691 BFGS: 386 15:50:20 -1053.501580 6.026421 BFGS: 387 15:50:20 -1054.099406 6.074808 BFGS: 388 15:50:20 -1054.683586 6.106923 BFGS: 389 15:50:21 -1055.243358 6.134825 BFGS: 390 15:50:21 -1055.794909 6.142003 BFGS: 391 15:50:21 -1056.322345 6.147987 BFGS: 392 15:50:21 -1056.848476 6.125574 BFGS: 393 15:50:21 -1057.347709 6.109189 BFGS: 394 15:50:21 -1057.855687 6.050117 BFGS: 395 15:50:22 -1058.329144 6.012212 BFGS: 396 15:50:22 -1058.826242 5.906157 BFGS: 397 15:50:22 -1059.275654 5.847212 BFGS: 398 15:50:22 -1059.765314 5.686166 BFGS: 399 15:50:22 -1060.197482 5.595578 BFGS: 400 15:50:23 -1060.674028 5.387057 BFGS: 401 15:50:23 -1061.101516 5.239999 BFGS: 402 15:50:23 -1061.563191 4.987155 BFGS: 403 15:50:23 -1061.994175 4.762671 BFGS: 404 15:50:23 -1062.449078 4.445709 BFGS: 405 15:50:24 -1062.889045 4.121056 BFGS: 406 15:50:24 -1063.351043 3.697397 BFGS: 407 15:50:24 -1063.812740 3.223004 BFGS: 408 15:50:24 -1064.310276 2.595361 BFGS: 409 15:50:24 -1064.844526 2.261144 BFGS: 410 15:50:24 -1065.530060 2.075362 BFGS: 411 15:50:25 -1066.031039 1.774876 BFGS: 412 15:50:25 -1066.491379 1.421425 BFGS: 413 15:50:25 -1066.780682 1.138648 BFGS: 414 15:50:25 -1066.974650 0.863983 BFGS: 415 15:50:25 -1067.085770 0.566948 BFGS: 416 15:50:25 -1067.113432 0.374029 BFGS: 417 15:50:25 -1067.122543 0.301121 BFGS: 418 15:50:25 -1067.139844 0.313598 BFGS: 419 15:50:25 -1067.149529 0.303205 BFGS: 420 15:50:25 -1067.155490 0.268753 BFGS: 421 15:50:26 -1067.157420 0.248644 BFGS: 422 15:50:26 -1067.158705 0.225083 BFGS: 423 15:50:26 -1067.159306 0.217423 BFGS: 424 15:50:26 -1067.160193 0.260857 BFGS: 425 15:50:26 -1067.160499 0.280384 BFGS: 426 15:50:26 -1067.160765 0.292776 BFGS: 427 15:50:26 -1067.160903 0.297242 BFGS: 428 15:50:26 -1067.161042 0.300729 BFGS: 429 15:50:26 -1067.161107 0.302759 BFGS: 430 15:50:27 -1067.161147 0.304067 BFGS: 431 15:50:27 -1067.161164 0.304823 BFGS: 432 15:50:27 -1067.161172 0.305612 BFGS: 433 15:50:27 -1067.161173 0.305692 BFGS: 434 15:50:27 -1067.161176 0.305418 BFGS: 435 15:50:27 -1067.161177 0.305101 BFGS: 436 15:50:27 -1067.161177 0.304630 BFGS: 437 15:50:28 -1067.161177 0.304378 BFGS: 438 15:50:28 -1067.161178 0.303994 BFGS: 439 15:50:28 -1067.161178 0.303940 BFGS: 440 15:50:28 -1067.161178 0.303791 BFGS: 441 15:50:28 -1067.161178 0.303683 BFGS: 442 15:50:28 -1067.161178 0.303449 BFGS: 443 15:50:28 -1067.161178 0.303106 BFGS: 444 15:50:29 -1067.161179 0.302519 BFGS: 445 15:50:29 -1067.161182 0.301569 BFGS: 446 15:50:29 -1067.161190 0.299993 BFGS: 447 15:50:29 -1067.161209 0.297383 BFGS: 448 15:50:30 -1067.161260 0.292996 BFGS: 449 15:50:30 -1067.161393 0.285512 BFGS: 450 15:50:31 -1067.161739 0.272470 BFGS: 451 15:50:31 -1067.162626 0.249259 BFGS: 452 15:50:31 -1067.164824 0.207662 BFGS: 453 15:50:32 -1067.169832 0.194986 BFGS: 454 15:50:32 -1067.179172 0.203369 BFGS: 455 15:50:32 -1067.190579 0.150926 BFGS: 456 15:50:33 -1067.197217 0.057492 BFGS: 457 15:50:33 -1067.198601 0.017887 BFGS: 458 15:50:33 -1067.198688 0.001588 BFGS: 459 15:50:34 -1067.198690 0.000109 BFGS: 460 15:50:34 -1067.198690 0.000023 BFGS: 461 15:50:34 -1067.198690 0.000007 BFGS: 462 15:50:35 -1067.198690 0.000001 BFGS: 463 15:50:35 -1067.198690 0.000000 BFGS: 464 15:50:36 -1067.198690 0.000000 BFGS: 465 15:50:36 -1067.198690 0.000000 BFGS: 466 15:50:36 -1067.198690 0.000000 Minimization converged after 466 steps. Maximum force component: 6.111483524030906e-09 eV/Angstrom Maximum stress component: 7.62133936894962e-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 0.00000000e+00 0.00000000e+00] [3.32153960e-01 2.63580809e-33 6.34248552e-33] [0.00000000e+00 6.67846040e-01 0.00000000e+00] [5.11350372e-33 3.32153960e-01 3.87593887e-33] [0.00000000e+00 0.00000000e+00 6.67846040e-01] [3.64715110e-33 5.28026455e-33 3.32153960e-01] [1.64539697e-01 5.00000000e-01 7.48973695e-35] [8.35460303e-01 5.00000000e-01 2.62140793e-34] [0.00000000e+00 1.64539697e-01 5.00000000e-01] [0.00000000e+00 8.35460303e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.64539697e-01] [5.00000000e-01 4.86832902e-34 8.35460303e-01] [5.00000000e-01 1.64539697e-01 3.74486847e-35] [5.00000000e-01 8.35460303e-01 6.36627641e-34] [1.64539697e-01 3.74486847e-35 5.00000000e-01] [8.35460303e-01 1.12346054e-34 5.00000000e-01] [5.02475907e-36 5.00000000e-01 8.35460303e-01] [0.00000000e+00 5.00000000e-01 1.64539697e-01] [7.17152880e-36 6.67962689e-01 6.67962689e-01] [1.19597652e-35 3.32037311e-01 6.67962689e-01] [1.56621492e-35 6.67962689e-01 3.32037311e-01] [0.00000000e+00 3.32037311e-01 3.32037311e-01] [6.67962689e-01 7.48973695e-35 6.67962689e-01] [6.67962689e-01 0.00000000e+00 3.32037311e-01] [3.32037311e-01 0.00000000e+00 6.67962689e-01] [3.32037311e-01 0.00000000e+00 3.32037311e-01] [6.67962689e-01 6.67962689e-01 4.86832902e-34] [3.32037311e-01 6.67962689e-01 2.62140793e-34] [6.67962689e-01 3.32037311e-01 1.49794739e-34] [3.32037311e-01 3.32037311e-01 1.68519081e-34] [4.27533049e-35 8.35835341e-01 8.35835341e-01] [0.00000000e+00 1.64164659e-01 8.35835341e-01] [0.00000000e+00 8.35835341e-01 1.64164659e-01] [0.00000000e+00 1.64164659e-01 1.64164659e-01] [8.35835341e-01 3.74486847e-35 8.35835341e-01] [8.35835341e-01 9.36217119e-36 1.64164659e-01] [1.64164659e-01 0.00000000e+00 8.35835341e-01] [1.64164659e-01 0.00000000e+00 1.64164659e-01] [8.35835341e-01 8.35835341e-01 3.74486847e-34] [1.64164659e-01 8.35835341e-01 2.24692108e-34] [8.35835341e-01 1.64164659e-01 6.55351983e-35] [1.64164659e-01 1.64164659e-01 2.80865136e-35] [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 1.12346054e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.12346054e-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([[10.285701393083984, -5.746480566607403e-32, 6.763985303255806e-32], [-8.806683599147906e-32, 10.285701393083984, -3.819089208877326e-18], [-6.704796847094045e-32, -3.819089208877291e-18, 10.285701393083984]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.31969219e-09 -2.97203920e-41 3.49828547e-41] [-5.31969219e-09 2.97203920e-41 -3.49828547e-41] [-4.55475462e-41 5.31969219e-09 -1.97520599e-27] [ 4.55475462e-41 -5.31969219e-09 1.97520599e-27] [-3.46767362e-41 -1.97520599e-27 5.31969219e-09] [ 3.46767362e-41 1.97520599e-27 -5.31969219e-09] [-1.28565108e-11 7.18275662e-44 -8.45457661e-44] [ 1.28565108e-11 -7.18275662e-44 8.45457661e-44] [ 1.10078272e-43 -1.28565108e-11 4.77363283e-30] [-1.10078272e-43 1.28565108e-11 -4.77363283e-30] [ 8.38059458e-44 4.77363283e-30 -1.28565108e-11] [-8.38059458e-44 -4.77363283e-30 1.28565108e-11] [ 1.10078272e-43 -1.28565108e-11 4.77363283e-30] [-1.10078272e-43 1.28565108e-11 -4.77363283e-30] [-1.28565108e-11 7.18275662e-44 -8.45457661e-44] [ 1.28565108e-11 -7.18275662e-44 8.45457661e-44] [-8.38059458e-44 -4.77363283e-30 1.28565108e-11] [ 8.38059458e-44 4.77363283e-30 -1.28565108e-11] [ 9.21649906e-41 -6.11148352e-09 -6.11148352e-09] [-1.24888384e-41 6.11148352e-09 -6.11148352e-09] [ 1.24888384e-41 -6.11148352e-09 6.11148352e-09] [-9.21649906e-41 6.11148352e-09 6.11148352e-09] [-6.11148352e-09 2.26919875e-27 -6.11148352e-09] [-6.11148352e-09 -2.26919875e-27 6.11148352e-09] [ 6.11148352e-09 2.26919875e-27 -6.11148352e-09] [ 6.11148352e-09 -2.26919875e-27 6.11148352e-09] [-6.11148352e-09 -6.11148352e-09 2.26919875e-27] [ 6.11148352e-09 -6.11148352e-09 2.26919875e-27] [-6.11148352e-09 6.11148352e-09 -2.26919875e-27] [ 6.11148352e-09 6.11148352e-09 -2.26919875e-27] [ 3.45576761e-41 -2.29152813e-09 -2.29152813e-09] [-4.68274591e-42 2.29152813e-09 -2.29152813e-09] [ 4.68274591e-42 -2.29152813e-09 2.29152813e-09] [-3.45576761e-41 2.29152813e-09 2.29152813e-09] [-2.29152813e-09 8.50846238e-28 -2.29152813e-09] [-2.29152813e-09 -8.50846238e-28 2.29152813e-09] [ 2.29152813e-09 8.50846238e-28 -2.29152813e-09] [ 2.29152813e-09 -8.50846238e-28 2.29152813e-09] [-2.29152813e-09 -2.29152813e-09 8.50846238e-28] [ 2.29152813e-09 -2.29152813e-09 8.50846238e-28] [-2.29152813e-09 2.29152813e-09 -8.50846238e-28] [ 2.29152813e-09 2.29152813e-09 -8.50846238e-28] [-3.78203910e-41 2.92119361e-09 1.96499570e-09] [ 1.22025037e-41 -2.92119361e-09 1.96499570e-09] [-1.22025037e-41 2.92119361e-09 -1.96499570e-09] [ 3.78203910e-41 -2.92119361e-09 -1.96499570e-09] [ 1.96499570e-09 -1.08464154e-27 2.92119361e-09] [ 1.96499570e-09 1.08464154e-27 -2.92119361e-09] [-1.96499570e-09 -1.08464154e-27 2.92119361e-09] [-1.96499570e-09 1.08464154e-27 -2.92119361e-09] [ 2.92119361e-09 1.96499570e-09 -7.29604485e-28] [-2.92119361e-09 1.96499570e-09 -7.29604485e-28] [ 2.92119361e-09 -1.96499570e-09 7.29604485e-28] [-2.92119361e-09 -1.96499570e-09 7.29604485e-28] [ 2.92119361e-09 7.29604485e-28 -1.96499570e-09] [-2.92119361e-09 7.29604485e-28 -1.96499570e-09] [ 2.92119361e-09 -7.29604485e-28 1.96499570e-09] [-2.92119361e-09 -7.29604485e-28 1.96499570e-09] [ 2.21755838e-42 1.96499570e-09 -2.92119361e-09] [-3.58663972e-41 1.96499570e-09 2.92119361e-09] [ 3.58663972e-41 -1.96499570e-09 -2.92119361e-09] [-2.21755838e-42 -1.96499570e-09 2.92119361e-09] [ 1.96499570e-09 2.92119361e-09 -1.08464154e-27] [ 1.96499570e-09 -2.92119361e-09 1.08464154e-27] [-1.96499570e-09 2.92119361e-09 -1.08464154e-27] [-1.96499570e-09 -2.92119361e-09 1.08464154e-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] [ 1.10623516e-09 -6.76165643e-31 1.01424846e-30] [-1.10623516e-09 -6.76165643e-31 -1.01424846e-30] [ 1.35233129e-30 1.10623516e-09 -4.11760255e-28] [-6.76165643e-31 -1.10623516e-09 4.09731758e-28] [-6.76165643e-31 -4.09393675e-28 1.10623516e-09] [ 6.76165643e-31 4.09393675e-28 -1.10623516e-09] [ 9.93253435e-10 9.93253435e-10 9.93253435e-10] [-9.93253435e-10 -9.93253435e-10 9.93253435e-10] [-9.93253435e-10 9.93253435e-10 -9.93253435e-10] [ 9.93253435e-10 -9.93253435e-10 -9.93253435e-10] [ 9.93253435e-10 9.93253435e-10 -9.93253435e-10] [-9.93253435e-10 -9.93253435e-10 -9.93253435e-10] [ 9.93253435e-10 -9.93253435e-10 9.93253435e-10] [-9.93253435e-10 9.93253435e-10 9.93253435e-10] [-1.64062426e-09 -1.64062426e-09 1.01221868e-09] [ 1.64062426e-09 1.64062426e-09 1.01221868e-09] [ 1.64062426e-09 -1.64062426e-09 -1.01221868e-09] [-1.64062426e-09 1.64062426e-09 -1.01221868e-09] [ 1.01221868e-09 -1.64062426e-09 -1.64062426e-09] [ 1.01221868e-09 1.64062426e-09 1.64062426e-09] [-1.01221868e-09 1.64062426e-09 -1.64062426e-09] [-1.01221868e-09 -1.64062426e-09 1.64062426e-09] [-1.64062426e-09 1.01221868e-09 -1.64062426e-09] [ 1.64062426e-09 1.01221868e-09 1.64062426e-09] [-1.64062426e-09 -1.01221868e-09 1.64062426e-09] [ 1.64062426e-09 -1.01221868e-09 -1.64062426e-09] [-1.64062426e-09 -1.64062426e-09 -1.01221868e-09] [ 1.64062426e-09 1.64062426e-09 -1.01221868e-09] [-1.64062426e-09 1.64062426e-09 1.01221868e-09] [ 1.64062426e-09 -1.64062426e-09 1.01221868e-09] [-1.64062426e-09 1.01221868e-09 1.64062426e-09] [ 1.64062426e-09 1.01221868e-09 -1.64062426e-09] [ 1.64062426e-09 -1.01221868e-09 1.64062426e-09] [-1.64062426e-09 -1.01221868e-09 -1.64062426e-09] [ 1.01221868e-09 -1.64062426e-09 1.64062426e-09] [ 1.01221868e-09 1.64062426e-09 -1.64062426e-09] [-1.01221868e-09 -1.64062426e-09 -1.64062426e-09] [-1.01221868e-09 1.64062426e-09 1.64062426e-09]] stress = [ 7.62133937e-11 7.62133937e-11 7.62133937e-11 6.86857381e-29 0.00000000e+00 -2.13673498e-58] energy per atom = -9.881469348151652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0