element(s): ['Ga'] AFLOW prototype label: A_hR22_166_ae3h Parameter names: ['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 15:52:47 -38.231914 3.1205 BFGS: 1 15:52:47 -39.321163 3.1385 BFGS: 2 15:52:47 -40.663247 3.1403 BFGS: 3 15:52:48 -42.171645 3.1201 BFGS: 4 15:52:48 -43.898986 3.0735 BFGS: 5 15:52:48 -45.902150 2.9947 BFGS: 6 15:52:48 -48.227603 2.8766 BFGS: 7 15:52:48 -50.877323 2.7117 BFGS: 8 15:52:48 -53.460293 2.5136 BFGS: 9 15:52:48 -55.811497 2.2816 BFGS: 10 15:52:48 -57.860380 2.0178 BFGS: 11 15:52:48 -59.596652 1.7288 BFGS: 12 15:52:48 -61.022931 1.4232 BFGS: 13 15:52:48 -62.134794 1.1103 BFGS: 14 15:52:48 -62.921267 0.8018 BFGS: 15 15:52:48 -63.384056 0.5117 BFGS: 16 15:52:48 -63.572795 0.3442 BFGS: 17 15:52:48 -63.624299 0.2913 BFGS: 18 15:52:48 -63.718670 0.2553 BFGS: 19 15:52:48 -63.798840 0.2673 BFGS: 20 15:52:48 -63.859043 0.2714 BFGS: 21 15:52:48 -63.913891 0.3625 BFGS: 22 15:52:48 -64.004174 0.4779 BFGS: 23 15:52:48 -64.101117 0.5617 BFGS: 24 15:52:48 -64.208144 0.6306 BFGS: 25 15:52:48 -64.324141 0.6910 BFGS: 26 15:52:48 -64.448316 0.7446 BFGS: 27 15:52:48 -64.580386 0.7906 BFGS: 28 15:52:48 -64.720613 0.8280 BFGS: 29 15:52:48 -64.870415 0.8570 BFGS: 30 15:52:49 -65.030588 0.8809 BFGS: 31 15:52:49 -65.199067 0.9050 BFGS: 32 15:52:49 -65.373352 0.9304 BFGS: 33 15:52:49 -65.588601 0.9556 BFGS: 34 15:52:49 -65.824162 0.9717 BFGS: 35 15:52:49 -66.053370 0.9707 BFGS: 36 15:52:49 -66.291158 0.9839 BFGS: 37 15:52:49 -66.543476 0.9836 BFGS: 38 15:52:49 -66.865713 0.9098 BFGS: 39 15:52:49 -67.317181 0.6880 BFGS: 40 15:52:49 -67.732180 0.5236 BFGS: 41 15:52:49 -67.903782 0.4306 BFGS: 42 15:52:49 -67.982120 0.5420 BFGS: 43 15:52:49 -68.007641 0.5949 BFGS: 44 15:52:49 -68.042716 0.6418 BFGS: 45 15:52:49 -68.100954 0.6842 BFGS: 46 15:52:49 -68.159420 0.7110 BFGS: 47 15:52:49 -68.218691 0.7392 BFGS: 48 15:52:49 -68.283318 0.7729 BFGS: 49 15:52:49 -68.356309 0.8120 BFGS: 50 15:52:49 -68.441407 0.8567 BFGS: 51 15:52:49 -68.542591 0.9063 BFGS: 52 15:52:49 -68.664303 0.9603 BFGS: 53 15:52:49 -68.810996 1.0182 BFGS: 54 15:52:49 -68.986499 1.0792 BFGS: 55 15:52:49 -69.193218 1.1421 BFGS: 56 15:52:49 -69.431337 1.2057 BFGS: 57 15:52:49 -69.698209 1.2684 BFGS: 58 15:52:50 -69.988186 1.3283 BFGS: 59 15:52:50 -70.292990 1.3838 BFGS: 60 15:52:50 -70.602661 1.4330 BFGS: 61 15:52:50 -70.907203 1.4744 BFGS: 62 15:52:50 -71.200178 1.5073 BFGS: 63 15:52:50 -71.476414 1.5311 BFGS: 64 15:52:50 -71.733153 1.5463 BFGS: 65 15:52:50 -71.969502 1.5536 BFGS: 66 15:52:50 -72.185969 1.5538 BFGS: 67 15:52:50 -72.383909 1.5481 BFGS: 68 15:52:50 -72.565084 1.5373 BFGS: 69 15:52:50 -72.731353 1.5225 BFGS: 70 15:52:50 -72.884498 1.5042 BFGS: 71 15:52:50 -73.026126 1.4830 BFGS: 72 15:52:50 -73.157639 1.4593 BFGS: 73 15:52:50 -73.280230 1.4335 BFGS: 74 15:52:50 -73.394892 1.4057 BFGS: 75 15:52:50 -73.502439 1.3762 BFGS: 76 15:52:50 -73.603519 1.3450 BFGS: 77 15:52:50 -73.698634 1.3123 BFGS: 78 15:52:51 -73.788155 1.2782 BFGS: 79 15:52:51 -73.872343 1.2427 BFGS: 80 15:52:51 -73.951365 1.2061 BFGS: 81 15:52:51 -74.025313 1.1685 BFGS: 82 15:52:51 -74.094238 1.1302 BFGS: 83 15:52:51 -74.158175 1.0913 BFGS: 84 15:52:51 -74.217188 1.0522 BFGS: 85 15:52:51 -74.271426 1.0134 BFGS: 86 15:52:51 -74.321191 0.9752 BFGS: 87 15:52:51 -74.367021 0.9383 BFGS: 88 15:52:51 -74.409790 0.9032 BFGS: 89 15:52:51 -74.450785 0.8709 BFGS: 90 15:52:51 -74.491725 0.8419 BFGS: 91 15:52:51 -74.534647 0.8170 BFGS: 92 15:52:51 -74.581657 0.7966 BFGS: 93 15:52:51 -74.634667 0.7810 BFGS: 94 15:52:51 -74.695284 0.7701 BFGS: 95 15:52:51 -74.756994 0.7650 BFGS: 96 15:52:51 -74.819864 0.7652 BFGS: 97 15:52:51 -74.883630 0.7707 BFGS: 98 15:52:51 -74.947931 0.7826 BFGS: 99 15:52:51 -75.012653 0.8033 BFGS: 100 15:52:51 -75.078486 0.8401 BFGS: 101 15:52:51 -75.137526 0.9048 BFGS: 102 15:52:51 -75.169658 0.9486 BFGS: 103 15:52:51 -75.188553 0.9747 BFGS: 104 15:52:51 -75.194564 0.9737 BFGS: 105 15:52:51 -75.202441 0.9598 BFGS: 106 15:52:51 -75.205684 0.9485 BFGS: 107 15:52:51 -75.208267 0.9366 BFGS: 108 15:52:51 -75.209507 0.9316 BFGS: 109 15:52:51 -75.210254 0.9253 BFGS: 110 15:52:51 -75.210412 0.9244 BFGS: 111 15:52:51 -75.211642 0.9196 BFGS: 112 15:52:51 -75.213371 0.9142 BFGS: 113 15:52:52 -75.217011 0.9070 BFGS: 114 15:52:52 -75.227230 0.8940 BFGS: 115 15:52:52 -75.253183 0.8729 BFGS: 116 15:52:52 -75.318486 0.8386 BFGS: 117 15:52:52 -75.391330 0.8166 BFGS: 118 15:52:52 -75.472636 0.8009 BFGS: 119 15:52:52 -75.559987 0.7887 BFGS: 120 15:52:52 -75.651627 0.7793 BFGS: 121 15:52:52 -75.746410 0.7931 BFGS: 122 15:52:52 -75.843571 0.8041 BFGS: 123 15:52:52 -75.942577 0.8129 BFGS: 124 15:52:52 -76.043039 0.8200 BFGS: 125 15:52:52 -76.144667 0.8256 BFGS: 126 15:52:52 -76.247234 0.8301 BFGS: 127 15:52:52 -76.350558 0.8336 BFGS: 128 15:52:52 -76.454491 0.8361 BFGS: 129 15:52:52 -76.558908 0.8379 BFGS: 130 15:52:52 -76.663702 0.8390 BFGS: 131 15:52:52 -76.768778 0.8395 BFGS: 132 15:52:52 -76.874054 0.8394 BFGS: 133 15:52:52 -76.979455 0.8387 BFGS: 134 15:52:52 -77.084911 0.8376 BFGS: 135 15:52:52 -77.190359 0.8360 BFGS: 136 15:52:52 -77.295741 0.8340 BFGS: 137 15:52:52 -77.401001 0.8315 BFGS: 138 15:52:52 -77.506087 0.8287 BFGS: 139 15:52:52 -77.610950 0.8254 BFGS: 140 15:52:52 -77.715542 0.8218 BFGS: 141 15:52:52 -77.819817 0.8179 BFGS: 142 15:52:52 -77.923731 0.8136 BFGS: 143 15:52:52 -78.027241 0.8090 BFGS: 144 15:52:52 -78.130305 0.8040 BFGS: 145 15:52:52 -78.232882 0.7987 BFGS: 146 15:52:52 -78.334930 0.7931 BFGS: 147 15:52:52 -78.436411 0.7871 BFGS: 148 15:52:52 -78.537285 0.7808 BFGS: 149 15:52:53 -78.637512 0.7743 BFGS: 150 15:52:53 -78.737056 0.7674 BFGS: 151 15:52:53 -78.835877 0.7602 BFGS: 152 15:52:53 -78.933939 0.7527 BFGS: 153 15:52:53 -79.031208 0.7450 BFGS: 154 15:52:53 -79.127647 0.7369 BFGS: 155 15:52:53 -79.223224 0.7286 BFGS: 156 15:52:53 -79.317908 0.7201 BFGS: 157 15:52:53 -79.411670 0.7114 BFGS: 158 15:52:53 -79.504483 0.7024 BFGS: 159 15:52:53 -79.596324 0.6932 BFGS: 160 15:52:53 -79.687171 0.6839 BFGS: 161 15:52:53 -79.777009 0.6745 BFGS: 162 15:52:53 -79.865824 0.6649 BFGS: 163 15:52:53 -79.953608 0.6553 BFGS: 164 15:52:53 -80.040357 0.6456 BFGS: 165 15:52:53 -80.126071 0.6359 BFGS: 166 15:52:53 -80.210757 0.6262 BFGS: 167 15:52:53 -80.294424 0.6166 BFGS: 168 15:52:53 -80.377091 0.6070 BFGS: 169 15:52:54 -80.458777 0.5975 BFGS: 170 15:52:54 -80.539510 0.5882 BFGS: 171 15:52:54 -80.619322 0.5790 BFGS: 172 15:52:54 -80.698248 0.5700 BFGS: 173 15:52:54 -80.776330 0.5613 BFGS: 174 15:52:54 -80.853612 0.5527 BFGS: 175 15:52:54 -80.930143 0.5444 BFGS: 176 15:52:54 -81.005973 0.5363 BFGS: 177 15:52:54 -81.081155 0.5286 BFGS: 178 15:52:54 -81.155745 0.5210 BFGS: 179 15:52:54 -81.229799 0.5171 BFGS: 180 15:52:54 -81.303371 0.5139 BFGS: 181 15:52:54 -81.376517 0.5106 BFGS: 182 15:52:54 -81.449290 0.5074 BFGS: 183 15:52:54 -81.521743 0.5040 BFGS: 184 15:52:54 -81.593923 0.5006 BFGS: 185 15:52:54 -81.665875 0.4971 BFGS: 186 15:52:54 -81.737641 0.4935 BFGS: 187 15:52:55 -81.809255 0.4902 BFGS: 188 15:52:55 -81.880748 0.4889 BFGS: 189 15:52:55 -81.952145 0.4875 BFGS: 190 15:52:55 -82.023463 0.4861 BFGS: 191 15:52:55 -82.094714 0.4845 BFGS: 192 15:52:55 -82.165903 0.4827 BFGS: 193 15:52:55 -82.237029 0.4807 BFGS: 194 15:52:55 -82.308082 0.4785 BFGS: 195 15:52:55 -82.379047 0.4761 BFGS: 196 15:52:55 -82.449903 0.4733 BFGS: 197 15:52:55 -82.520621 0.4703 BFGS: 198 15:52:55 -82.591166 0.4668 BFGS: 199 15:52:55 -82.661499 0.4630 BFGS: 200 15:52:56 -82.731572 0.4587 BFGS: 201 15:52:56 -82.801333 0.4541 BFGS: 202 15:52:56 -82.870724 0.4489 BFGS: 203 15:52:56 -82.939682 0.4433 BFGS: 204 15:52:56 -83.008139 0.4371 BFGS: 205 15:52:56 -83.076020 0.4304 BFGS: 206 15:52:56 -83.143248 0.4232 BFGS: 207 15:52:56 -83.209739 0.4154 BFGS: 208 15:52:56 -83.275407 0.4070 BFGS: 209 15:52:56 -83.340161 0.3981 BFGS: 210 15:52:56 -83.403904 0.3885 BFGS: 211 15:52:56 -83.466540 0.3783 BFGS: 212 15:52:56 -83.527966 0.3675 BFGS: 213 15:52:56 -83.588080 0.3561 BFGS: 214 15:52:56 -83.646781 0.3441 BFGS: 215 15:52:56 -83.703970 0.3315 BFGS: 216 15:52:56 -83.759550 0.3184 BFGS: 217 15:52:56 -83.813438 0.3048 BFGS: 218 15:52:56 -83.865558 0.2907 BFGS: 219 15:52:56 -83.915852 0.2763 BFGS: 220 15:52:56 -83.964282 0.2617 BFGS: 221 15:52:56 -84.010838 0.2470 BFGS: 222 15:52:56 -84.055540 0.2324 BFGS: 223 15:52:56 -84.098449 0.2181 BFGS: 224 15:52:56 -84.139680 0.2044 BFGS: 225 15:52:56 -84.179412 0.1916 BFGS: 226 15:52:56 -84.217911 0.1799 BFGS: 227 15:52:56 -84.255556 0.1697 BFGS: 228 15:52:56 -84.292876 0.1642 BFGS: 229 15:52:56 -84.330592 0.1658 BFGS: 230 15:52:56 -84.369552 0.1694 BFGS: 231 15:52:57 -84.415328 0.1750 BFGS: 232 15:52:57 -84.475081 0.1883 BFGS: 233 15:52:57 -84.561871 0.2261 BFGS: 234 15:52:57 -84.701220 0.2768 BFGS: 235 15:52:57 -84.908978 0.3238 BFGS: 236 15:52:57 -85.160338 0.3563 BFGS: 237 15:52:57 -85.427596 0.3739 BFGS: 238 15:52:57 -85.669766 0.3712 BFGS: 239 15:52:57 -85.874669 0.3460 BFGS: 240 15:52:57 -86.006491 0.3169 BFGS: 241 15:52:57 -86.049064 0.2744 BFGS: 242 15:52:57 -86.072943 0.2433 BFGS: 243 15:52:57 -86.082604 0.2051 BFGS: 244 15:52:57 -86.089509 0.1782 BFGS: 245 15:52:57 -86.095002 0.1617 BFGS: 246 15:52:57 -86.097164 0.1637 BFGS: 247 15:52:57 -86.098974 0.1710 BFGS: 248 15:52:57 -86.102185 0.1842 BFGS: 249 15:52:57 -86.106718 0.2005 BFGS: 250 15:52:57 -86.110380 0.2100 BFGS: 251 15:52:57 -86.111597 0.2083 BFGS: 252 15:52:57 -86.111752 0.2049 BFGS: 253 15:52:57 -86.111781 0.2037 BFGS: 254 15:52:57 -86.111799 0.2024 BFGS: 255 15:52:57 -86.111802 0.2023 BFGS: 256 15:52:57 -86.111822 0.2027 BFGS: 257 15:52:57 -86.111843 0.2033 BFGS: 258 15:52:57 -86.111904 0.2046 BFGS: 259 15:52:57 -86.112040 0.2067 BFGS: 260 15:52:57 -86.112406 0.2103 BFGS: 261 15:52:57 -86.113346 0.2160 BFGS: 262 15:52:57 -86.115815 0.2251 BFGS: 263 15:52:58 -86.120777 0.2356 BFGS: 264 15:52:58 -86.126364 0.2422 BFGS: 265 15:52:58 -86.132562 0.2467 BFGS: 266 15:52:58 -86.139224 0.2500 BFGS: 267 15:52:58 -86.146232 0.2524 BFGS: 268 15:52:58 -86.153505 0.2543 BFGS: 269 15:52:58 -86.160983 0.2557 BFGS: 270 15:52:58 -86.168628 0.2568 BFGS: 271 15:52:58 -86.176406 0.2576 BFGS: 272 15:52:58 -86.184296 0.2581 BFGS: 273 15:52:58 -86.192277 0.2585 BFGS: 274 15:52:58 -86.200335 0.2586 BFGS: 275 15:52:58 -86.208456 0.2586 BFGS: 276 15:52:58 -86.216630 0.2584 BFGS: 277 15:52:58 -86.224846 0.2581 BFGS: 278 15:52:58 -86.233096 0.2577 BFGS: 279 15:52:58 -86.241372 0.2572 BFGS: 280 15:52:58 -86.249667 0.2565 BFGS: 281 15:52:58 -86.257974 0.2558 BFGS: 282 15:52:58 -86.266288 0.2549 BFGS: 283 15:52:58 -86.274601 0.2540 BFGS: 284 15:52:58 -86.282910 0.2529 BFGS: 285 15:52:58 -86.291208 0.2518 BFGS: 286 15:52:58 -86.299492 0.2507 BFGS: 287 15:52:58 -86.307757 0.2494 BFGS: 288 15:52:58 -86.315998 0.2481 BFGS: 289 15:52:58 -86.324213 0.2467 BFGS: 290 15:52:58 -86.332397 0.2453 BFGS: 291 15:52:58 -86.340547 0.2438 BFGS: 292 15:52:58 -86.348659 0.2422 BFGS: 293 15:52:58 -86.356731 0.2406 BFGS: 294 15:52:58 -86.364760 0.2389 BFGS: 295 15:52:59 -86.372743 0.2372 BFGS: 296 15:52:59 -86.380678 0.2354 BFGS: 297 15:52:59 -86.388562 0.2336 BFGS: 298 15:52:59 -86.396393 0.2317 BFGS: 299 15:52:59 -86.404169 0.2298 BFGS: 300 15:52:59 -86.411887 0.2279 BFGS: 301 15:52:59 -86.419547 0.2259 BFGS: 302 15:52:59 -86.427145 0.2239 BFGS: 303 15:52:59 -86.434681 0.2218 BFGS: 304 15:52:59 -86.442152 0.2197 BFGS: 305 15:52:59 -86.449557 0.2176 BFGS: 306 15:52:59 -86.456894 0.2154 BFGS: 307 15:52:59 -86.464163 0.2132 BFGS: 308 15:52:59 -86.471361 0.2110 BFGS: 309 15:52:59 -86.478487 0.2087 BFGS: 310 15:52:59 -86.485540 0.2064 BFGS: 311 15:52:59 -86.492519 0.2041 BFGS: 312 15:52:59 -86.499421 0.2017 BFGS: 313 15:52:59 -86.506248 0.1993 BFGS: 314 15:52:59 -86.512996 0.1969 BFGS: 315 15:52:59 -86.519665 0.1945 BFGS: 316 15:52:59 -86.526255 0.1920 BFGS: 317 15:52:59 -86.532764 0.1896 BFGS: 318 15:52:59 -86.539190 0.1871 BFGS: 319 15:52:59 -86.545534 0.1845 BFGS: 320 15:52:59 -86.551795 0.1820 BFGS: 321 15:52:59 -86.557971 0.1794 BFGS: 322 15:52:59 -86.564062 0.1769 BFGS: 323 15:52:59 -86.570067 0.1743 BFGS: 324 15:52:59 -86.575986 0.1717 BFGS: 325 15:52:59 -86.581819 0.1691 BFGS: 326 15:53:00 -86.587563 0.1665 BFGS: 327 15:53:00 -86.593220 0.1639 BFGS: 328 15:53:00 -86.598789 0.1612 BFGS: 329 15:53:00 -86.604270 0.1586 BFGS: 330 15:53:00 -86.609662 0.1560 BFGS: 331 15:53:00 -86.614966 0.1534 BFGS: 332 15:53:00 -86.620181 0.1508 BFGS: 333 15:53:00 -86.625308 0.1482 BFGS: 334 15:53:00 -86.630347 0.1456 BFGS: 335 15:53:00 -86.635299 0.1430 BFGS: 336 15:53:00 -86.640164 0.1405 BFGS: 337 15:53:00 -86.644943 0.1380 BFGS: 338 15:53:00 -86.649638 0.1355 BFGS: 339 15:53:00 -86.654249 0.1330 BFGS: 340 15:53:00 -86.658779 0.1306 BFGS: 341 15:53:00 -86.663229 0.1283 BFGS: 342 15:53:00 -86.667601 0.1260 BFGS: 343 15:53:00 -86.671900 0.1238 BFGS: 344 15:53:00 -86.676127 0.1217 BFGS: 345 15:53:00 -86.680287 0.1197 BFGS: 346 15:53:00 -86.684385 0.1177 BFGS: 347 15:53:00 -86.688427 0.1159 BFGS: 348 15:53:00 -86.692419 0.1143 BFGS: 349 15:53:00 -86.696368 0.1128 BFGS: 350 15:53:00 -86.700286 0.1114 BFGS: 351 15:53:00 -86.704183 0.1103 BFGS: 352 15:53:00 -86.708074 0.1094 BFGS: 353 15:53:00 -86.711986 0.1087 BFGS: 354 15:53:00 -86.715961 0.1083 BFGS: 355 15:53:00 -86.720045 0.1083 BFGS: 356 15:53:00 -86.724296 0.1087 BFGS: 357 15:53:00 -86.728789 0.1096 BFGS: 358 15:53:00 -86.733632 0.1112 BFGS: 359 15:53:00 -86.738981 0.1140 BFGS: 360 15:53:00 -86.745073 0.1183 BFGS: 361 15:53:00 -86.752271 0.1249 BFGS: 362 15:53:00 -86.761099 0.1345 BFGS: 363 15:53:00 -86.772179 0.1476 BFGS: 364 15:53:00 -86.785947 0.1637 BFGS: 365 15:53:00 -86.802174 0.1807 BFGS: 366 15:53:01 -86.819679 0.1956 BFGS: 367 15:53:01 -86.836678 0.2062 BFGS: 368 15:53:01 -86.854799 0.2169 BFGS: 369 15:53:01 -86.868937 0.2136 BFGS: 370 15:53:01 -86.881792 0.2112 BFGS: 371 15:53:01 -86.893419 0.2064 BFGS: 372 15:53:01 -86.904146 0.2013 BFGS: 373 15:53:01 -86.914236 0.1957 BFGS: 374 15:53:01 -86.923925 0.1901 BFGS: 375 15:53:01 -86.933389 0.1846 BFGS: 376 15:53:01 -86.942759 0.1792 BFGS: 377 15:53:01 -86.952121 0.1740 BFGS: 378 15:53:01 -86.961532 0.1690 BFGS: 379 15:53:01 -86.971028 0.1642 BFGS: 380 15:53:01 -86.980629 0.1596 BFGS: 381 15:53:01 -86.990346 0.1620 BFGS: 382 15:53:01 -87.000182 0.1678 BFGS: 383 15:53:01 -87.010137 0.1730 BFGS: 384 15:53:01 -87.020208 0.1777 BFGS: 385 15:53:01 -87.030390 0.1820 BFGS: 386 15:53:01 -87.040679 0.1859 BFGS: 387 15:53:01 -87.051066 0.1895 BFGS: 388 15:53:01 -87.061546 0.1927 BFGS: 389 15:53:01 -87.072113 0.1955 BFGS: 390 15:53:01 -87.082759 0.1981 BFGS: 391 15:53:01 -87.093477 0.2004 BFGS: 392 15:53:01 -87.104260 0.2025 BFGS: 393 15:53:01 -87.115103 0.2043 BFGS: 394 15:53:01 -87.125997 0.2058 BFGS: 395 15:53:01 -87.136936 0.2072 BFGS: 396 15:53:01 -87.147914 0.2082 BFGS: 397 15:53:01 -87.158925 0.2092 BFGS: 398 15:53:01 -87.169959 0.2099 BFGS: 399 15:53:01 -87.181014 0.2104 BFGS: 400 15:53:01 -87.192079 0.2107 BFGS: 401 15:53:01 -87.203150 0.2110 BFGS: 402 15:53:02 -87.214219 0.2108 BFGS: 403 15:53:02 -87.225281 0.2108 BFGS: 404 15:53:02 -87.236324 0.2103 BFGS: 405 15:53:02 -87.247350 0.2101 BFGS: 406 15:53:02 -87.258341 0.2093 BFGS: 407 15:53:02 -87.269303 0.2088 BFGS: 408 15:53:02 -87.280220 0.2077 BFGS: 409 15:53:02 -87.291096 0.2069 BFGS: 410 15:53:02 -87.301919 0.2056 BFGS: 411 15:53:02 -87.312689 0.2045 BFGS: 412 15:53:02 -87.323395 0.2031 BFGS: 413 15:53:02 -87.334036 0.2017 BFGS: 414 15:53:02 -87.344604 0.2001 BFGS: 415 15:53:02 -87.355095 0.1984 BFGS: 416 15:53:02 -87.365502 0.1967 BFGS: 417 15:53:02 -87.375821 0.1948 BFGS: 418 15:53:02 -87.386046 0.1928 BFGS: 419 15:53:02 -87.396172 0.1908 BFGS: 420 15:53:02 -87.406195 0.1887 BFGS: 421 15:53:02 -87.416109 0.1865 BFGS: 422 15:53:02 -87.425911 0.1842 BFGS: 423 15:53:02 -87.435595 0.1819 BFGS: 424 15:53:02 -87.445158 0.1794 BFGS: 425 15:53:02 -87.454595 0.1770 BFGS: 426 15:53:02 -87.463901 0.1744 BFGS: 427 15:53:02 -87.473075 0.1718 BFGS: 428 15:53:02 -87.482110 0.1691 BFGS: 429 15:53:02 -87.491004 0.1664 BFGS: 430 15:53:02 -87.499754 0.1636 BFGS: 431 15:53:02 -87.508356 0.1608 BFGS: 432 15:53:02 -87.516807 0.1579 BFGS: 433 15:53:02 -87.525104 0.1550 BFGS: 434 15:53:02 -87.533244 0.1520 BFGS: 435 15:53:02 -87.541224 0.1490 BFGS: 436 15:53:02 -87.549042 0.1459 BFGS: 437 15:53:02 -87.556696 0.1429 BFGS: 438 15:53:03 -87.564184 0.1397 BFGS: 439 15:53:03 -87.571503 0.1366 BFGS: 440 15:53:03 -87.578652 0.1335 BFGS: 441 15:53:03 -87.585629 0.1303 BFGS: 442 15:53:03 -87.592434 0.1271 BFGS: 443 15:53:03 -87.599065 0.1239 BFGS: 444 15:53:03 -87.605522 0.1206 BFGS: 445 15:53:03 -87.611805 0.1174 BFGS: 446 15:53:03 -87.617912 0.1142 BFGS: 447 15:53:03 -87.623845 0.1110 BFGS: 448 15:53:03 -87.629604 0.1078 BFGS: 449 15:53:03 -87.635190 0.1046 BFGS: 450 15:53:03 -87.640605 0.1015 BFGS: 451 15:53:03 -87.645850 0.0983 BFGS: 452 15:53:03 -87.650927 0.0953 BFGS: 453 15:53:03 -87.655840 0.0922 BFGS: 454 15:53:03 -87.660590 0.0892 BFGS: 455 15:53:03 -87.665181 0.0863 BFGS: 456 15:53:03 -87.669619 0.0834 BFGS: 457 15:53:03 -87.673905 0.0806 BFGS: 458 15:53:03 -87.678047 0.0779 BFGS: 459 15:53:03 -87.682048 0.0753 BFGS: 460 15:53:03 -87.685914 0.0727 BFGS: 461 15:53:03 -87.689652 0.0703 BFGS: 462 15:53:03 -87.693269 0.0679 BFGS: 463 15:53:03 -87.696770 0.0657 BFGS: 464 15:53:03 -87.700164 0.0636 BFGS: 465 15:53:03 -87.703458 0.0617 BFGS: 466 15:53:03 -87.706660 0.0598 BFGS: 467 15:53:03 -87.709779 0.0581 BFGS: 468 15:53:03 -87.712823 0.0566 BFGS: 469 15:53:03 -87.715800 0.0552 BFGS: 470 15:53:03 -87.718721 0.0539 BFGS: 471 15:53:03 -87.721593 0.0528 BFGS: 472 15:53:03 -87.724425 0.0519 BFGS: 473 15:53:03 -87.727228 0.0511 BFGS: 474 15:53:03 -87.730011 0.0505 BFGS: 475 15:53:04 -87.732781 0.0501 BFGS: 476 15:53:04 -87.735550 0.0498 BFGS: 477 15:53:04 -87.738328 0.0496 BFGS: 478 15:53:04 -87.741129 0.0496 BFGS: 479 15:53:04 -87.743963 0.0497 BFGS: 480 15:53:04 -87.746841 0.0499 BFGS: 481 15:53:04 -87.749774 0.0501 BFGS: 482 15:53:04 -87.752772 0.0505 BFGS: 483 15:53:04 -87.755844 0.0509 BFGS: 484 15:53:04 -87.758998 0.0513 BFGS: 485 15:53:04 -87.762244 0.0518 BFGS: 486 15:53:04 -87.765589 0.0524 BFGS: 487 15:53:04 -87.769041 0.0530 BFGS: 488 15:53:04 -87.772606 0.0536 BFGS: 489 15:53:04 -87.776291 0.0543 BFGS: 490 15:53:04 -87.780102 0.0550 BFGS: 491 15:53:04 -87.784044 0.0557 BFGS: 492 15:53:04 -87.788120 0.0565 BFGS: 493 15:53:04 -87.792337 0.0573 BFGS: 494 15:53:04 -87.796696 0.0582 BFGS: 495 15:53:04 -87.801201 0.0590 BFGS: 496 15:53:04 -87.805854 0.0599 BFGS: 497 15:53:04 -87.810656 0.0608 BFGS: 498 15:53:04 -87.815609 0.0617 BFGS: 499 15:53:04 -87.820712 0.0627 BFGS: 500 15:53:04 -87.825967 0.0636 BFGS: 501 15:53:04 -87.831372 0.0646 BFGS: 502 15:53:04 -87.836925 0.0656 BFGS: 503 15:53:04 -87.842626 0.0666 BFGS: 504 15:53:04 -87.848471 0.0676 BFGS: 505 15:53:04 -87.854458 0.0685 BFGS: 506 15:53:04 -87.860584 0.0695 BFGS: 507 15:53:04 -87.866845 0.0705 BFGS: 508 15:53:04 -87.873235 0.0715 BFGS: 509 15:53:04 -87.879752 0.0725 BFGS: 510 15:53:04 -87.886389 0.0735 BFGS: 511 15:53:05 -87.893140 0.0744 BFGS: 512 15:53:05 -87.900000 0.0754 BFGS: 513 15:53:05 -87.906963 0.0763 BFGS: 514 15:53:05 -87.914021 0.0772 BFGS: 515 15:53:05 -87.921166 0.0780 BFGS: 516 15:53:05 -87.928393 0.0789 BFGS: 517 15:53:05 -87.935691 0.0797 BFGS: 518 15:53:05 -87.943054 0.0805 BFGS: 519 15:53:05 -87.950472 0.0813 BFGS: 520 15:53:05 -87.957936 0.0820 BFGS: 521 15:53:05 -87.965438 0.0827 BFGS: 522 15:53:05 -87.972967 0.0833 BFGS: 523 15:53:05 -87.980515 0.0839 BFGS: 524 15:53:05 -87.988072 0.0845 BFGS: 525 15:53:05 -87.995630 0.0850 BFGS: 526 15:53:05 -88.003180 0.0854 BFGS: 527 15:53:05 -88.010713 0.0858 BFGS: 528 15:53:05 -88.018220 0.0861 BFGS: 529 15:53:05 -88.025692 0.0863 BFGS: 530 15:53:05 -88.033119 0.0865 BFGS: 531 15:53:05 -88.040492 0.0865 BFGS: 532 15:53:05 -88.047799 0.0865 BFGS: 533 15:53:05 -88.055031 0.0863 BFGS: 534 15:53:05 -88.062178 0.0860 BFGS: 535 15:53:05 -88.069229 0.0856 BFGS: 536 15:53:05 -88.076174 0.0851 BFGS: 537 15:53:05 -88.083001 0.0844 BFGS: 538 15:53:05 -88.089700 0.0836 BFGS: 539 15:53:05 -88.096259 0.0827 BFGS: 540 15:53:05 -88.102667 0.0816 BFGS: 541 15:53:05 -88.108913 0.0804 BFGS: 542 15:53:05 -88.114985 0.0790 BFGS: 543 15:53:05 -88.120871 0.0774 BFGS: 544 15:53:05 -88.126558 0.0757 BFGS: 545 15:53:05 -88.132036 0.0738 BFGS: 546 15:53:05 -88.137291 0.0717 BFGS: 547 15:53:05 -88.142310 0.0694 BFGS: 548 15:53:05 -88.147081 0.0668 BFGS: 549 15:53:05 -88.151589 0.0641 BFGS: 550 15:53:06 -88.155821 0.0611 BFGS: 551 15:53:06 -88.159764 0.0579 BFGS: 552 15:53:06 -88.163401 0.0544 BFGS: 553 15:53:06 -88.166717 0.0506 BFGS: 554 15:53:06 -88.169697 0.0465 BFGS: 555 15:53:06 -88.172322 0.0420 BFGS: 556 15:53:06 -88.174574 0.0371 BFGS: 557 15:53:06 -88.176433 0.0317 BFGS: 558 15:53:06 -88.177875 0.0257 BFGS: 559 15:53:06 -88.178874 0.0206 BFGS: 560 15:53:06 -88.179396 0.0182 BFGS: 561 15:53:06 -88.179526 0.0154 BFGS: 562 15:53:06 -88.179797 0.0058 BFGS: 563 15:53:06 -88.179900 0.0028 BFGS: 564 15:53:06 -88.179922 0.0029 BFGS: 565 15:53:06 -88.179930 0.0015 BFGS: 566 15:53:06 -88.179931 0.0014 BFGS: 567 15:53:06 -88.179933 0.0008 BFGS: 568 15:53:06 -88.179934 0.0003 BFGS: 569 15:53:06 -88.179934 0.0001 BFGS: 570 15:53:06 -88.179934 0.0000 BFGS: 571 15:53:06 -88.179934 0.0000 BFGS: 572 15:53:06 -88.179934 0.0000 BFGS: 573 15:53:06 -88.179934 0.0000 BFGS: 574 15:53:06 -88.179934 0.0000 BFGS: 575 15:53:06 -88.179934 0.0000 Minimization converged after 575 steps. Maximum force component: 3.461698301099874e-10 eV/Angstrom Maximum stress component: 2.04731605798117e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 1.96872839e-32 1.64346022e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 7.94070284e-32 1.71193773e-33] [1.00000000e+00 5.00000000e-01 2.36247407e-32] [5.00000000e-01 5.00000000e-01 3.08148791e-33] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.25076229e-01 1.74923771e-01 2.66776177e-01] [8.25076229e-01 6.50152458e-01 2.66776177e-01] [3.49847542e-01 1.74923771e-01 2.66776177e-01] [1.74923771e-01 8.25076229e-01 7.33223823e-01] [6.50152458e-01 8.25076229e-01 7.33223823e-01] [1.74923771e-01 3.49847542e-01 7.33223823e-01] [4.91742896e-01 5.08257104e-01 6.00109510e-01] [4.91742896e-01 9.83485791e-01 6.00109510e-01] [1.65142089e-02 5.08257104e-01 6.00109510e-01] [8.41590438e-01 1.58409562e-01 6.65571564e-02] [3.16819124e-01 1.58409562e-01 6.65571564e-02] [8.41590438e-01 6.83180876e-01 6.65571564e-02] [1.58409562e-01 8.41590438e-01 9.33442844e-01] [1.58409562e-01 3.16819124e-01 9.33442844e-01] [6.83180876e-01 8.41590438e-01 9.33442844e-01] [5.08257104e-01 4.91742896e-01 3.99890490e-01] [9.83485791e-01 4.91742896e-01 3.99890490e-01] [5.08257104e-01 1.65142089e-02 3.99890490e-01] [2.34525195e-01 7.65474805e-01 4.92067228e-01] [2.34525195e-01 4.69050389e-01 4.92067228e-01] [5.30949611e-01 7.65474805e-01 4.92067228e-01] [7.65474805e-01 2.34525195e-01 5.07932772e-01] [4.69050389e-01 2.34525195e-01 5.07932772e-01] [7.65474805e-01 5.30949611e-01 5.07932772e-01] [9.01191861e-01 9.88081386e-02 8.25400562e-01] [9.01191861e-01 8.02383723e-01 8.25400562e-01] [1.97616277e-01 9.88081386e-02 8.25400562e-01] [4.32141472e-01 5.67858528e-01 8.41266105e-01] [1.35717056e-01 5.67858528e-01 8.41266105e-01] [4.32141472e-01 8.64282944e-01 8.41266105e-01] [5.67858528e-01 4.32141472e-01 1.58733895e-01] [5.67858528e-01 1.35717056e-01 1.58733895e-01] [8.64282944e-01 4.32141472e-01 1.58733895e-01] [9.88081386e-02 9.01191861e-01 1.74599438e-01] [8.02383723e-01 9.01191861e-01 1.74599438e-01] [9.88081386e-02 1.97616277e-01 1.74599438e-01] [8.99456383e-01 1.00543617e-01 4.22772506e-01] [8.99456383e-01 7.98912767e-01 4.22772506e-01] [2.01087233e-01 1.00543617e-01 4.22772506e-01] [1.00543617e-01 8.99456383e-01 5.77227494e-01] [7.98912767e-01 8.99456383e-01 5.77227494e-01] [1.00543617e-01 2.01087233e-01 5.77227494e-01] [5.66123050e-01 4.33876950e-01 7.56105839e-01] [5.66123050e-01 1.32246100e-01 7.56105839e-01] [8.67753900e-01 4.33876950e-01 7.56105839e-01] [7.67210283e-01 2.32789717e-01 9.10560828e-01] [4.65579433e-01 2.32789717e-01 9.10560828e-01] [7.67210283e-01 5.34420567e-01 9.10560828e-01] [2.32789717e-01 7.67210283e-01 8.94391723e-02] [2.32789717e-01 4.65579433e-01 8.94391723e-02] [5.34420567e-01 7.67210283e-01 8.94391723e-02] [4.33876950e-01 5.66123050e-01 2.43894161e-01] [1.32246100e-01 5.66123050e-01 2.43894161e-01] [4.33876950e-01 8.67753900e-01 2.43894161e-01]] cellpar = Cell([[8.603439743979415, 1.412399047323366e-17, -3.4633541555950036e-31], [-4.301719871989707, 7.450797378214862, -6.735501399992933e-31], [-7.604103026578458e-31, -1.3912642546160884e-30, 14.02333087707517]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.35656849e-32 -3.86870275e-50 9.48647463e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.39345863e-30 -6.53071418e-31 -6.14580972e-31] [-7.54101918e-31 1.30614284e-30 1.84374291e-30] [ 1.69672932e-30 3.26535709e-31 -6.14580972e-31] [ 3.01640767e-30 4.95193952e-48 2.45832389e-30] [-3.77050959e-31 -6.53071418e-31 1.22916194e-30] [-1.93238617e-30 -3.17233625e-48 6.14580972e-31] [ 3.39345863e-30 -6.53071418e-31 -6.14580972e-31] [-7.54101918e-31 1.30614284e-30 1.84374291e-30] [ 1.50820384e-30 2.47596976e-48 -6.14580972e-31] [ 6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-2.56958907e-27 7.30863060e-11 -1.07352615e-10] [-6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 2.08213432e-27 -7.30863060e-11 1.07352615e-10] [ 6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-2.56958907e-27 7.30863060e-11 -1.07352615e-10] [-6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 9.51939235e-27 -7.30863060e-11 1.07352615e-10] [ 6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-2.56958907e-27 7.30863060e-11 -1.07352615e-10] [-6.32945976e-11 -3.65431530e-11 -1.07352615e-10] [-6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 6.32945976e-11 3.65431530e-11 1.07352615e-10] [ 9.51939235e-27 -7.30863060e-11 1.07352615e-10] [-8.01417901e-11 4.62698841e-11 3.46169830e-10] [-1.57625469e-26 -9.25397682e-11 3.46169830e-10] [ 8.01417901e-11 4.62698841e-11 3.46169830e-10] [ 8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [-8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [ 2.83784987e-27 9.25397682e-11 -3.46169830e-10] [-8.01417901e-11 4.62698841e-11 3.46169830e-10] [-2.83784987e-27 -9.25397682e-11 3.46169830e-10] [ 8.01417901e-11 4.62698841e-11 3.46169830e-10] [ 8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [-8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [ 9.30019840e-27 9.25397682e-11 -3.46169830e-10] [-8.01417901e-11 4.62698841e-11 3.46169830e-10] [-1.62500017e-26 -9.25397682e-11 3.46169830e-10] [ 8.01417901e-11 4.62698841e-11 3.46169830e-10] [ 8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [-8.01417901e-11 -4.62698841e-11 -3.46169830e-10] [ 1.57625469e-26 9.25397682e-11 -3.46169830e-10] [-9.79843547e-11 5.65712935e-11 2.13701681e-10] [ 4.13643570e-27 -1.13142587e-10 2.13701681e-10] [ 9.79843547e-11 5.65712935e-11 2.13701681e-10] [ 9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [-9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [-4.13643570e-27 1.13142587e-10 -2.13701681e-10] [-9.79843547e-11 5.65712935e-11 2.13701681e-10] [ 4.13643570e-27 -1.13142587e-10 2.13701681e-10] [ 9.79843547e-11 5.65712935e-11 2.13701681e-10] [ 9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [-9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [ 9.76317086e-27 1.13142587e-10 -2.13701681e-10] [-9.79843547e-11 5.65712935e-11 2.13701681e-10] [-9.76317086e-27 -1.13142587e-10 2.13701681e-10] [ 9.79843547e-11 5.65712935e-11 2.13701681e-10] [ 9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [-9.79843547e-11 -5.65712935e-11 -2.13701681e-10] [ 9.76317086e-27 1.13142587e-10 -2.13701681e-10]] stress = [-9.42600037e-12 -9.42600037e-12 -2.04731606e-11 1.88749802e-33 -4.97476086e-42 4.58251774e-27] energy per atom = -1.336059605021475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0