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 16:48:41 -38.231914 3.120503 BFGS: 1 16:48:41 -39.321163 3.138483 BFGS: 2 16:48:41 -40.663247 3.140299 BFGS: 3 16:48:41 -42.171645 3.120054 BFGS: 4 16:48:41 -43.898986 3.073514 BFGS: 5 16:48:41 -45.902150 2.994728 BFGS: 6 16:48:41 -48.227603 2.876633 BFGS: 7 16:48:41 -50.877323 2.711679 BFGS: 8 16:48:41 -53.460293 2.513617 BFGS: 9 16:48:41 -55.811497 2.281627 BFGS: 10 16:48:41 -57.860380 2.017794 BFGS: 11 16:48:41 -59.596652 1.728843 BFGS: 12 16:48:41 -61.022931 1.423165 BFGS: 13 16:48:41 -62.134794 1.110344 BFGS: 14 16:48:41 -62.921267 0.801788 BFGS: 15 16:48:41 -63.384056 0.511701 BFGS: 16 16:48:41 -63.572795 0.344165 BFGS: 17 16:48:41 -63.624299 0.291314 BFGS: 18 16:48:41 -63.718670 0.255250 BFGS: 19 16:48:42 -63.798840 0.267324 BFGS: 20 16:48:42 -63.859043 0.271376 BFGS: 21 16:48:42 -63.913891 0.362539 BFGS: 22 16:48:42 -64.004174 0.477939 BFGS: 23 16:48:42 -64.101117 0.561705 BFGS: 24 16:48:42 -64.208144 0.630557 BFGS: 25 16:48:42 -64.324141 0.690996 BFGS: 26 16:48:42 -64.448316 0.744551 BFGS: 27 16:48:42 -64.580386 0.790631 BFGS: 28 16:48:42 -64.720613 0.828048 BFGS: 29 16:48:42 -64.870415 0.857007 BFGS: 30 16:48:42 -65.030588 0.880865 BFGS: 31 16:48:42 -65.199067 0.904984 BFGS: 32 16:48:42 -65.373352 0.930419 BFGS: 33 16:48:42 -65.588601 0.955582 BFGS: 34 16:48:42 -65.824162 0.971678 BFGS: 35 16:48:42 -66.053370 0.970679 BFGS: 36 16:48:42 -66.291158 0.983910 BFGS: 37 16:48:42 -66.543476 0.983588 BFGS: 38 16:48:42 -66.865713 0.909838 BFGS: 39 16:48:42 -67.317181 0.687972 BFGS: 40 16:48:42 -67.732180 0.523647 BFGS: 41 16:48:42 -67.903782 0.430592 BFGS: 42 16:48:42 -67.982120 0.542018 BFGS: 43 16:48:42 -68.007641 0.594876 BFGS: 44 16:48:42 -68.042716 0.641834 BFGS: 45 16:48:42 -68.100954 0.684186 BFGS: 46 16:48:42 -68.159420 0.710995 BFGS: 47 16:48:42 -68.218691 0.739231 BFGS: 48 16:48:42 -68.283318 0.772879 BFGS: 49 16:48:42 -68.356309 0.812012 BFGS: 50 16:48:42 -68.441407 0.856657 BFGS: 51 16:48:42 -68.542591 0.906276 BFGS: 52 16:48:43 -68.664303 0.960340 BFGS: 53 16:48:43 -68.810996 1.018230 BFGS: 54 16:48:43 -68.986499 1.079171 BFGS: 55 16:48:43 -69.193218 1.142122 BFGS: 56 16:48:43 -69.431337 1.205737 BFGS: 57 16:48:43 -69.698209 1.268404 BFGS: 58 16:48:43 -69.988186 1.328346 BFGS: 59 16:48:43 -70.292990 1.383756 BFGS: 60 16:48:43 -70.602661 1.432953 BFGS: 61 16:48:43 -70.907203 1.474400 BFGS: 62 16:48:43 -71.200178 1.507276 BFGS: 63 16:48:43 -71.476414 1.531145 BFGS: 64 16:48:43 -71.733153 1.546328 BFGS: 65 16:48:43 -71.969502 1.553556 BFGS: 66 16:48:43 -72.185969 1.553795 BFGS: 67 16:48:43 -72.383909 1.548069 BFGS: 68 16:48:43 -72.565084 1.537348 BFGS: 69 16:48:43 -72.731353 1.522483 BFGS: 70 16:48:43 -72.884498 1.504177 BFGS: 71 16:48:43 -73.026126 1.482983 BFGS: 72 16:48:43 -73.157639 1.459320 BFGS: 73 16:48:43 -73.280230 1.433498 BFGS: 74 16:48:43 -73.394892 1.405739 BFGS: 75 16:48:43 -73.502439 1.376207 BFGS: 76 16:48:43 -73.603519 1.345028 BFGS: 77 16:48:43 -73.698634 1.312315 BFGS: 78 16:48:43 -73.788155 1.278175 BFGS: 79 16:48:44 -73.872343 1.242730 BFGS: 80 16:48:44 -73.951365 1.206124 BFGS: 81 16:48:44 -74.025313 1.168532 BFGS: 82 16:48:44 -74.094238 1.130168 BFGS: 83 16:48:44 -74.158175 1.091297 BFGS: 84 16:48:44 -74.217188 1.052241 BFGS: 85 16:48:44 -74.271426 1.013389 BFGS: 86 16:48:44 -74.321191 0.975214 BFGS: 87 16:48:44 -74.367021 0.938279 BFGS: 88 16:48:44 -74.409790 0.903244 BFGS: 89 16:48:44 -74.450785 0.870852 BFGS: 90 16:48:44 -74.491725 0.841869 BFGS: 91 16:48:44 -74.534647 0.816976 BFGS: 92 16:48:44 -74.581657 0.796636 BFGS: 93 16:48:44 -74.634667 0.781030 BFGS: 94 16:48:44 -74.695284 0.770149 BFGS: 95 16:48:44 -74.756994 0.765016 BFGS: 96 16:48:44 -74.819864 0.765184 BFGS: 97 16:48:44 -74.883630 0.770727 BFGS: 98 16:48:44 -74.947931 0.782570 BFGS: 99 16:48:44 -75.012653 0.803269 BFGS: 100 16:48:44 -75.078486 0.840074 BFGS: 101 16:48:44 -75.137526 0.904849 BFGS: 102 16:48:44 -75.169658 0.948592 BFGS: 103 16:48:44 -75.188553 0.974701 BFGS: 104 16:48:44 -75.194564 0.973720 BFGS: 105 16:48:44 -75.202441 0.959774 BFGS: 106 16:48:44 -75.205684 0.948544 BFGS: 107 16:48:44 -75.208267 0.936637 BFGS: 108 16:48:44 -75.209507 0.931581 BFGS: 109 16:48:44 -75.210254 0.925278 BFGS: 110 16:48:44 -75.210412 0.924371 BFGS: 111 16:48:44 -75.211642 0.919645 BFGS: 112 16:48:44 -75.213371 0.914159 BFGS: 113 16:48:44 -75.217011 0.906958 BFGS: 114 16:48:44 -75.227230 0.894009 BFGS: 115 16:48:44 -75.253183 0.872883 BFGS: 116 16:48:44 -75.318486 0.838571 BFGS: 117 16:48:45 -75.391330 0.816553 BFGS: 118 16:48:45 -75.472636 0.800862 BFGS: 119 16:48:45 -75.559987 0.788675 BFGS: 120 16:48:45 -75.651627 0.779260 BFGS: 121 16:48:45 -75.746410 0.793103 BFGS: 122 16:48:45 -75.843571 0.804092 BFGS: 123 16:48:45 -75.942577 0.812901 BFGS: 124 16:48:45 -76.043039 0.819979 BFGS: 125 16:48:45 -76.144667 0.825642 BFGS: 126 16:48:45 -76.247234 0.830117 BFGS: 127 16:48:45 -76.350558 0.833576 BFGS: 128 16:48:45 -76.454491 0.836149 BFGS: 129 16:48:45 -76.558908 0.837942 BFGS: 130 16:48:45 -76.663702 0.839035 BFGS: 131 16:48:45 -76.768778 0.839497 BFGS: 132 16:48:45 -76.874054 0.839382 BFGS: 133 16:48:45 -76.979455 0.838735 BFGS: 134 16:48:45 -77.084911 0.837595 BFGS: 135 16:48:45 -77.190359 0.835993 BFGS: 136 16:48:45 -77.295741 0.833955 BFGS: 137 16:48:45 -77.401001 0.831504 BFGS: 138 16:48:45 -77.506087 0.828658 BFGS: 139 16:48:45 -77.610950 0.825433 BFGS: 140 16:48:45 -77.715542 0.821840 BFGS: 141 16:48:45 -77.819817 0.817891 BFGS: 142 16:48:45 -77.923731 0.813594 BFGS: 143 16:48:45 -78.027241 0.808957 BFGS: 144 16:48:45 -78.130305 0.803984 BFGS: 145 16:48:45 -78.232882 0.798682 BFGS: 146 16:48:45 -78.334930 0.793054 BFGS: 147 16:48:45 -78.436411 0.787106 BFGS: 148 16:48:45 -78.537285 0.780841 BFGS: 149 16:48:45 -78.637512 0.774264 BFGS: 150 16:48:45 -78.737056 0.767380 BFGS: 151 16:48:45 -78.835877 0.760197 BFGS: 152 16:48:45 -78.933939 0.752721 BFGS: 153 16:48:45 -79.031208 0.744963 BFGS: 154 16:48:45 -79.127647 0.736933 BFGS: 155 16:48:45 -79.223224 0.728645 BFGS: 156 16:48:45 -79.317908 0.720113 BFGS: 157 16:48:45 -79.411670 0.711356 BFGS: 158 16:48:45 -79.504483 0.702393 BFGS: 159 16:48:45 -79.596324 0.693245 BFGS: 160 16:48:45 -79.687171 0.683935 BFGS: 161 16:48:45 -79.777009 0.674491 BFGS: 162 16:48:45 -79.865824 0.664938 BFGS: 163 16:48:45 -79.953608 0.655306 BFGS: 164 16:48:46 -80.040357 0.645624 BFGS: 165 16:48:46 -80.126071 0.635922 BFGS: 166 16:48:46 -80.210757 0.626233 BFGS: 167 16:48:46 -80.294424 0.616588 BFGS: 168 16:48:46 -80.377091 0.607016 BFGS: 169 16:48:46 -80.458777 0.597548 BFGS: 170 16:48:46 -80.539510 0.588214 BFGS: 171 16:48:46 -80.619322 0.579039 BFGS: 172 16:48:46 -80.698248 0.570049 BFGS: 173 16:48:46 -80.776330 0.561267 BFGS: 174 16:48:46 -80.853612 0.552713 BFGS: 175 16:48:46 -80.930143 0.544402 BFGS: 176 16:48:46 -81.005973 0.536348 BFGS: 177 16:48:46 -81.081155 0.528560 BFGS: 178 16:48:46 -81.155745 0.521043 BFGS: 179 16:48:46 -81.229799 0.517116 BFGS: 180 16:48:46 -81.303371 0.513891 BFGS: 181 16:48:46 -81.376517 0.510642 BFGS: 182 16:48:46 -81.449290 0.507355 BFGS: 183 16:48:46 -81.521743 0.504013 BFGS: 184 16:48:46 -81.593923 0.500600 BFGS: 185 16:48:46 -81.665875 0.497098 BFGS: 186 16:48:46 -81.737641 0.493489 BFGS: 187 16:48:46 -81.809255 0.490244 BFGS: 188 16:48:46 -81.880748 0.488916 BFGS: 189 16:48:46 -81.952145 0.487533 BFGS: 190 16:48:46 -82.023463 0.486059 BFGS: 191 16:48:46 -82.094714 0.484458 BFGS: 192 16:48:46 -82.165903 0.482696 BFGS: 193 16:48:46 -82.237029 0.480738 BFGS: 194 16:48:46 -82.308082 0.478548 BFGS: 195 16:48:46 -82.379047 0.476093 BFGS: 196 16:48:46 -82.449903 0.473340 BFGS: 197 16:48:46 -82.520621 0.470259 BFGS: 198 16:48:46 -82.591166 0.466818 BFGS: 199 16:48:46 -82.661499 0.462989 BFGS: 200 16:48:46 -82.731572 0.458744 BFGS: 201 16:48:46 -82.801333 0.454056 BFGS: 202 16:48:46 -82.870724 0.448903 BFGS: 203 16:48:47 -82.939682 0.443261 BFGS: 204 16:48:47 -83.008139 0.437108 BFGS: 205 16:48:47 -83.076020 0.430426 BFGS: 206 16:48:47 -83.143248 0.423197 BFGS: 207 16:48:47 -83.209739 0.415405 BFGS: 208 16:48:47 -83.275407 0.407034 BFGS: 209 16:48:47 -83.340161 0.398073 BFGS: 210 16:48:47 -83.403904 0.388509 BFGS: 211 16:48:47 -83.466540 0.378335 BFGS: 212 16:48:47 -83.527966 0.367546 BFGS: 213 16:48:47 -83.588080 0.356143 BFGS: 214 16:48:47 -83.646781 0.344134 BFGS: 215 16:48:47 -83.703970 0.331540 BFGS: 216 16:48:47 -83.759550 0.318395 BFGS: 217 16:48:47 -83.813438 0.304751 BFGS: 218 16:48:47 -83.865558 0.290680 BFGS: 219 16:48:47 -83.915852 0.276276 BFGS: 220 16:48:47 -83.964282 0.261658 BFGS: 221 16:48:47 -84.010838 0.246972 BFGS: 222 16:48:47 -84.055540 0.232393 BFGS: 223 16:48:47 -84.098449 0.218130 BFGS: 224 16:48:47 -84.139680 0.204426 BFGS: 225 16:48:47 -84.179412 0.191565 BFGS: 226 16:48:47 -84.217911 0.179876 BFGS: 227 16:48:47 -84.255556 0.169729 BFGS: 228 16:48:47 -84.292876 0.164152 BFGS: 229 16:48:47 -84.330592 0.165780 BFGS: 230 16:48:47 -84.369552 0.169431 BFGS: 231 16:48:47 -84.415328 0.175011 BFGS: 232 16:48:47 -84.475081 0.188332 BFGS: 233 16:48:47 -84.561871 0.226136 BFGS: 234 16:48:47 -84.701220 0.276783 BFGS: 235 16:48:47 -84.908978 0.323830 BFGS: 236 16:48:47 -85.160338 0.356275 BFGS: 237 16:48:47 -85.427596 0.373917 BFGS: 238 16:48:47 -85.669766 0.371215 BFGS: 239 16:48:47 -85.874669 0.345986 BFGS: 240 16:48:47 -86.006491 0.316881 BFGS: 241 16:48:47 -86.049064 0.274395 BFGS: 242 16:48:47 -86.072943 0.243254 BFGS: 243 16:48:47 -86.082604 0.205074 BFGS: 244 16:48:47 -86.089509 0.178200 BFGS: 245 16:48:47 -86.095002 0.161683 BFGS: 246 16:48:47 -86.097164 0.163742 BFGS: 247 16:48:47 -86.098974 0.171019 BFGS: 248 16:48:47 -86.102185 0.184239 BFGS: 249 16:48:47 -86.106718 0.200505 BFGS: 250 16:48:47 -86.110380 0.209989 BFGS: 251 16:48:47 -86.111597 0.208278 BFGS: 252 16:48:48 -86.111752 0.204911 BFGS: 253 16:48:48 -86.111781 0.203743 BFGS: 254 16:48:48 -86.111799 0.202374 BFGS: 255 16:48:48 -86.111802 0.202347 BFGS: 256 16:48:48 -86.111822 0.202725 BFGS: 257 16:48:48 -86.111843 0.203293 BFGS: 258 16:48:48 -86.111904 0.204648 BFGS: 259 16:48:48 -86.112040 0.206700 BFGS: 260 16:48:48 -86.112406 0.210263 BFGS: 261 16:48:48 -86.113346 0.215958 BFGS: 262 16:48:48 -86.115815 0.225147 BFGS: 263 16:48:48 -86.120777 0.235630 BFGS: 264 16:48:48 -86.126364 0.242220 BFGS: 265 16:48:48 -86.132562 0.246727 BFGS: 266 16:48:48 -86.139224 0.249991 BFGS: 267 16:48:48 -86.146232 0.252435 BFGS: 268 16:48:48 -86.153505 0.254296 BFGS: 269 16:48:48 -86.160983 0.255716 BFGS: 270 16:48:48 -86.168628 0.256788 BFGS: 271 16:48:48 -86.176406 0.257574 BFGS: 272 16:48:48 -86.184296 0.258118 BFGS: 273 16:48:48 -86.192277 0.258453 BFGS: 274 16:48:48 -86.200335 0.258603 BFGS: 275 16:48:48 -86.208456 0.258589 BFGS: 276 16:48:48 -86.216630 0.258426 BFGS: 277 16:48:48 -86.224846 0.258126 BFGS: 278 16:48:48 -86.233096 0.257700 BFGS: 279 16:48:48 -86.241372 0.257158 BFGS: 280 16:48:48 -86.249667 0.256507 BFGS: 281 16:48:48 -86.257974 0.255755 BFGS: 282 16:48:48 -86.266288 0.254908 BFGS: 283 16:48:48 -86.274601 0.253970 BFGS: 284 16:48:48 -86.282910 0.252949 BFGS: 285 16:48:48 -86.291208 0.251847 BFGS: 286 16:48:48 -86.299492 0.250669 BFGS: 287 16:48:48 -86.307757 0.249419 BFGS: 288 16:48:48 -86.315998 0.248101 BFGS: 289 16:48:48 -86.324213 0.246717 BFGS: 290 16:48:48 -86.332397 0.245271 BFGS: 291 16:48:48 -86.340547 0.243766 BFGS: 292 16:48:48 -86.348659 0.242203 BFGS: 293 16:48:48 -86.356731 0.240585 BFGS: 294 16:48:48 -86.364760 0.238915 BFGS: 295 16:48:48 -86.372743 0.237195 BFGS: 296 16:48:48 -86.380678 0.235426 BFGS: 297 16:48:48 -86.388562 0.233610 BFGS: 298 16:48:48 -86.396393 0.231749 BFGS: 299 16:48:48 -86.404169 0.229845 BFGS: 300 16:48:49 -86.411887 0.227898 BFGS: 301 16:48:49 -86.419547 0.225911 BFGS: 302 16:48:49 -86.427145 0.223884 BFGS: 303 16:48:49 -86.434681 0.221820 BFGS: 304 16:48:49 -86.442152 0.219718 BFGS: 305 16:48:49 -86.449557 0.217581 BFGS: 306 16:48:49 -86.456894 0.215409 BFGS: 307 16:48:49 -86.464163 0.213204 BFGS: 308 16:48:49 -86.471361 0.210967 BFGS: 309 16:48:49 -86.478487 0.208699 BFGS: 310 16:48:49 -86.485540 0.206400 BFGS: 311 16:48:49 -86.492519 0.204072 BFGS: 312 16:48:49 -86.499421 0.201717 BFGS: 313 16:48:49 -86.506248 0.199334 BFGS: 314 16:48:49 -86.512996 0.196926 BFGS: 315 16:48:49 -86.519665 0.194493 BFGS: 316 16:48:49 -86.526255 0.192037 BFGS: 317 16:48:49 -86.532764 0.189559 BFGS: 318 16:48:49 -86.539190 0.187059 BFGS: 319 16:48:49 -86.545534 0.184540 BFGS: 320 16:48:49 -86.551795 0.182003 BFGS: 321 16:48:49 -86.557971 0.179449 BFGS: 322 16:48:49 -86.564062 0.176880 BFGS: 323 16:48:49 -86.570067 0.174297 BFGS: 324 16:48:49 -86.575986 0.171703 BFGS: 325 16:48:49 -86.581819 0.169098 BFGS: 326 16:48:49 -86.587563 0.166486 BFGS: 327 16:48:49 -86.593220 0.163867 BFGS: 328 16:48:49 -86.598789 0.161245 BFGS: 329 16:48:49 -86.604270 0.158621 BFGS: 330 16:48:49 -86.609662 0.155999 BFGS: 331 16:48:49 -86.614966 0.153382 BFGS: 332 16:48:49 -86.620181 0.150772 BFGS: 333 16:48:49 -86.625308 0.148172 BFGS: 334 16:48:49 -86.630347 0.145588 BFGS: 335 16:48:49 -86.635299 0.143022 BFGS: 336 16:48:49 -86.640164 0.140479 BFGS: 337 16:48:49 -86.644943 0.137964 BFGS: 338 16:48:49 -86.649638 0.135483 BFGS: 339 16:48:49 -86.654249 0.133041 BFGS: 340 16:48:49 -86.658779 0.130646 BFGS: 341 16:48:49 -86.663229 0.128305 BFGS: 342 16:48:49 -86.667601 0.126025 BFGS: 343 16:48:49 -86.671900 0.123817 BFGS: 344 16:48:49 -86.676127 0.121691 BFGS: 345 16:48:49 -86.680287 0.119659 BFGS: 346 16:48:49 -86.684385 0.117734 BFGS: 347 16:48:50 -86.688427 0.115931 BFGS: 348 16:48:50 -86.692419 0.114266 BFGS: 349 16:48:50 -86.696368 0.112758 BFGS: 350 16:48:50 -86.700286 0.111426 BFGS: 351 16:48:50 -86.704183 0.110289 BFGS: 352 16:48:50 -86.708074 0.109354 BFGS: 353 16:48:50 -86.711986 0.108711 BFGS: 354 16:48:50 -86.715961 0.108346 BFGS: 355 16:48:50 -86.720045 0.108306 BFGS: 356 16:48:50 -86.724296 0.108672 BFGS: 357 16:48:50 -86.728789 0.109576 BFGS: 358 16:48:50 -86.733632 0.111231 BFGS: 359 16:48:50 -86.738981 0.113967 BFGS: 360 16:48:50 -86.745073 0.118282 BFGS: 361 16:48:50 -86.752271 0.124864 BFGS: 362 16:48:50 -86.761099 0.134496 BFGS: 363 16:48:50 -86.772179 0.147640 BFGS: 364 16:48:50 -86.785947 0.163714 BFGS: 365 16:48:50 -86.802174 0.180679 BFGS: 366 16:48:50 -86.819679 0.195646 BFGS: 367 16:48:50 -86.836678 0.206219 BFGS: 368 16:48:50 -86.854799 0.216859 BFGS: 369 16:48:50 -86.868937 0.213594 BFGS: 370 16:48:50 -86.881792 0.211195 BFGS: 371 16:48:50 -86.893419 0.206412 BFGS: 372 16:48:50 -86.904146 0.201282 BFGS: 373 16:48:50 -86.914236 0.195681 BFGS: 374 16:48:50 -86.923925 0.190106 BFGS: 375 16:48:50 -86.933389 0.184567 BFGS: 376 16:48:50 -86.942759 0.179210 BFGS: 377 16:48:50 -86.952121 0.174015 BFGS: 378 16:48:50 -86.961532 0.169024 BFGS: 379 16:48:50 -86.971028 0.164205 BFGS: 380 16:48:50 -86.980629 0.159569 BFGS: 381 16:48:50 -86.990346 0.162045 BFGS: 382 16:48:50 -87.000182 0.167775 BFGS: 383 16:48:50 -87.010137 0.172988 BFGS: 384 16:48:50 -87.020208 0.177719 BFGS: 385 16:48:50 -87.030390 0.182024 BFGS: 386 16:48:50 -87.040679 0.185924 BFGS: 387 16:48:50 -87.051066 0.189466 BFGS: 388 16:48:50 -87.061546 0.192658 BFGS: 389 16:48:50 -87.072113 0.195545 BFGS: 390 16:48:50 -87.082759 0.198122 BFGS: 391 16:48:50 -87.093477 0.200434 BFGS: 392 16:48:50 -87.104260 0.202466 BFGS: 393 16:48:50 -87.115103 0.204268 BFGS: 394 16:48:50 -87.125997 0.205808 BFGS: 395 16:48:50 -87.136936 0.207155 BFGS: 396 16:48:50 -87.147914 0.208244 BFGS: 397 16:48:50 -87.158925 0.209181 BFGS: 398 16:48:50 -87.169959 0.209851 BFGS: 399 16:48:51 -87.181014 0.210424 BFGS: 400 16:48:51 -87.192079 0.210693 BFGS: 401 16:48:51 -87.203150 0.210953 BFGS: 402 16:48:51 -87.214219 0.210827 BFGS: 403 16:48:51 -87.225281 0.210830 BFGS: 404 16:48:51 -87.236324 0.210318 BFGS: 405 16:48:51 -87.247350 0.210092 BFGS: 406 16:48:51 -87.258341 0.209257 BFGS: 407 16:48:51 -87.269303 0.208751 BFGS: 408 16:48:51 -87.280220 0.207701 BFGS: 409 16:48:51 -87.291096 0.206865 BFGS: 410 16:48:51 -87.301919 0.205639 BFGS: 411 16:48:51 -87.312689 0.204495 BFGS: 412 16:48:51 -87.323395 0.203085 BFGS: 413 16:48:51 -87.334036 0.201676 BFGS: 414 16:48:51 -87.344604 0.200078 BFGS: 415 16:48:51 -87.355095 0.198438 BFGS: 416 16:48:51 -87.365502 0.196654 BFGS: 417 16:48:51 -87.375821 0.194810 BFGS: 418 16:48:51 -87.386046 0.192850 BFGS: 419 16:48:51 -87.396172 0.190822 BFGS: 420 16:48:51 -87.406195 0.188695 BFGS: 421 16:48:51 -87.416109 0.186500 BFGS: 422 16:48:51 -87.425911 0.184219 BFGS: 423 16:48:51 -87.435595 0.181871 BFGS: 424 16:48:51 -87.445158 0.179448 BFGS: 425 16:48:51 -87.454595 0.176961 BFGS: 426 16:48:51 -87.463901 0.174406 BFGS: 427 16:48:51 -87.473075 0.171793 BFGS: 428 16:48:51 -87.482110 0.169118 BFGS: 429 16:48:51 -87.491004 0.166389 BFGS: 430 16:48:51 -87.499754 0.163605 BFGS: 431 16:48:51 -87.508356 0.160772 BFGS: 432 16:48:51 -87.516807 0.157890 BFGS: 433 16:48:51 -87.525104 0.154963 BFGS: 434 16:48:51 -87.533244 0.151993 BFGS: 435 16:48:51 -87.541224 0.148984 BFGS: 436 16:48:51 -87.549042 0.145938 BFGS: 437 16:48:51 -87.556696 0.142859 BFGS: 438 16:48:51 -87.564184 0.139748 BFGS: 439 16:48:51 -87.571503 0.136612 BFGS: 440 16:48:51 -87.578652 0.133451 BFGS: 441 16:48:51 -87.585629 0.130270 BFGS: 442 16:48:51 -87.592434 0.127074 BFGS: 443 16:48:51 -87.599065 0.123866 BFGS: 444 16:48:51 -87.605522 0.120650 BFGS: 445 16:48:51 -87.611805 0.117431 BFGS: 446 16:48:51 -87.617912 0.114214 BFGS: 447 16:48:51 -87.623845 0.111005 BFGS: 448 16:48:51 -87.629604 0.107808 BFGS: 449 16:48:51 -87.635190 0.104629 BFGS: 450 16:48:51 -87.640605 0.101474 BFGS: 451 16:48:51 -87.645850 0.098350 BFGS: 452 16:48:51 -87.650927 0.095262 BFGS: 453 16:48:51 -87.655840 0.092217 BFGS: 454 16:48:52 -87.660590 0.089223 BFGS: 455 16:48:52 -87.665181 0.086285 BFGS: 456 16:48:52 -87.669619 0.083413 BFGS: 457 16:48:52 -87.673905 0.080611 BFGS: 458 16:48:52 -87.678047 0.077889 BFGS: 459 16:48:52 -87.682048 0.075253 BFGS: 460 16:48:52 -87.685914 0.072711 BFGS: 461 16:48:52 -87.689652 0.070270 BFGS: 462 16:48:52 -87.693269 0.067937 BFGS: 463 16:48:52 -87.696770 0.065720 BFGS: 464 16:48:52 -87.700164 0.063624 BFGS: 465 16:48:52 -87.703458 0.061657 BFGS: 466 16:48:52 -87.706660 0.059824 BFGS: 467 16:48:52 -87.709779 0.058130 BFGS: 468 16:48:52 -87.712823 0.056582 BFGS: 469 16:48:52 -87.715800 0.055182 BFGS: 470 16:48:52 -87.718721 0.053936 BFGS: 471 16:48:52 -87.721593 0.052845 BFGS: 472 16:48:52 -87.724425 0.051912 BFGS: 473 16:48:52 -87.727228 0.051140 BFGS: 474 16:48:52 -87.730011 0.050527 BFGS: 475 16:48:52 -87.732781 0.050075 BFGS: 476 16:48:52 -87.735550 0.049778 BFGS: 477 16:48:52 -87.738328 0.049628 BFGS: 478 16:48:52 -87.741129 0.049606 BFGS: 479 16:48:52 -87.743963 0.049694 BFGS: 480 16:48:52 -87.746841 0.049876 BFGS: 481 16:48:52 -87.749774 0.050142 BFGS: 482 16:48:52 -87.752772 0.050479 BFGS: 483 16:48:52 -87.755844 0.050880 BFGS: 484 16:48:52 -87.758998 0.051338 BFGS: 485 16:48:52 -87.762244 0.051845 BFGS: 486 16:48:52 -87.765589 0.052399 BFGS: 487 16:48:52 -87.769041 0.052995 BFGS: 488 16:48:52 -87.772606 0.053630 BFGS: 489 16:48:52 -87.776291 0.054302 BFGS: 490 16:48:52 -87.780102 0.055009 BFGS: 491 16:48:52 -87.784044 0.055749 BFGS: 492 16:48:52 -87.788120 0.056521 BFGS: 493 16:48:52 -87.792337 0.057322 BFGS: 494 16:48:52 -87.796696 0.058151 BFGS: 495 16:48:52 -87.801201 0.059007 BFGS: 496 16:48:52 -87.805854 0.059888 BFGS: 497 16:48:52 -87.810656 0.060791 BFGS: 498 16:48:52 -87.815609 0.061715 BFGS: 499 16:48:52 -87.820712 0.062658 BFGS: 500 16:48:52 -87.825967 0.063615 BFGS: 501 16:48:52 -87.831372 0.064587 BFGS: 502 16:48:52 -87.836925 0.065568 BFGS: 503 16:48:53 -87.842626 0.066557 BFGS: 504 16:48:53 -87.848471 0.067552 BFGS: 505 16:48:53 -87.854458 0.068548 BFGS: 506 16:48:53 -87.860584 0.069544 BFGS: 507 16:48:53 -87.866845 0.070537 BFGS: 508 16:48:53 -87.873235 0.071523 BFGS: 509 16:48:53 -87.879752 0.072501 BFGS: 510 16:48:53 -87.886389 0.073467 BFGS: 511 16:48:53 -87.893140 0.074419 BFGS: 512 16:48:53 -87.900000 0.075355 BFGS: 513 16:48:53 -87.906963 0.076272 BFGS: 514 16:48:53 -87.914021 0.077168 BFGS: 515 16:48:53 -87.921166 0.078041 BFGS: 516 16:48:53 -87.928393 0.078888 BFGS: 517 16:48:53 -87.935691 0.079708 BFGS: 518 16:48:53 -87.943054 0.080498 BFGS: 519 16:48:53 -87.950472 0.081256 BFGS: 520 16:48:53 -87.957936 0.081981 BFGS: 521 16:48:53 -87.965438 0.082671 BFGS: 522 16:48:53 -87.972967 0.083323 BFGS: 523 16:48:53 -87.980515 0.083928 BFGS: 524 16:48:53 -87.988072 0.084490 BFGS: 525 16:48:53 -87.995630 0.084997 BFGS: 526 16:48:53 -88.003180 0.085444 BFGS: 527 16:48:53 -88.010713 0.085823 BFGS: 528 16:48:53 -88.018220 0.086127 BFGS: 529 16:48:53 -88.025692 0.086348 BFGS: 530 16:48:53 -88.033119 0.086482 BFGS: 531 16:48:53 -88.040492 0.086520 BFGS: 532 16:48:53 -88.047799 0.086458 BFGS: 533 16:48:53 -88.055031 0.086289 BFGS: 534 16:48:53 -88.062178 0.086008 BFGS: 535 16:48:53 -88.069229 0.085608 BFGS: 536 16:48:53 -88.076174 0.085083 BFGS: 537 16:48:53 -88.083001 0.084429 BFGS: 538 16:48:53 -88.089700 0.083639 BFGS: 539 16:48:53 -88.096259 0.082707 BFGS: 540 16:48:53 -88.102667 0.081627 BFGS: 541 16:48:53 -88.108913 0.080393 BFGS: 542 16:48:53 -88.114985 0.078998 BFGS: 543 16:48:53 -88.120871 0.077436 BFGS: 544 16:48:53 -88.126558 0.075698 BFGS: 545 16:48:53 -88.132036 0.073779 BFGS: 546 16:48:53 -88.137291 0.071669 BFGS: 547 16:48:53 -88.142310 0.069359 BFGS: 548 16:48:53 -88.147081 0.066838 BFGS: 549 16:48:53 -88.151589 0.064095 BFGS: 550 16:48:53 -88.155821 0.061117 BFGS: 551 16:48:53 -88.159764 0.057888 BFGS: 552 16:48:54 -88.163401 0.054388 BFGS: 553 16:48:54 -88.166717 0.050597 BFGS: 554 16:48:54 -88.169697 0.046480 BFGS: 555 16:48:54 -88.172322 0.042004 BFGS: 556 16:48:54 -88.174574 0.037108 BFGS: 557 16:48:54 -88.176433 0.031716 BFGS: 558 16:48:54 -88.177875 0.025681 BFGS: 559 16:48:54 -88.178874 0.020567 BFGS: 560 16:48:54 -88.179396 0.018183 BFGS: 561 16:48:54 -88.179526 0.015380 BFGS: 562 16:48:54 -88.179797 0.005813 BFGS: 563 16:48:54 -88.179900 0.002803 BFGS: 564 16:48:54 -88.179922 0.002920 BFGS: 565 16:48:54 -88.179930 0.001508 BFGS: 566 16:48:54 -88.179931 0.001364 BFGS: 567 16:48:54 -88.179933 0.000813 BFGS: 568 16:48:54 -88.179934 0.000295 BFGS: 569 16:48:54 -88.179934 0.000109 BFGS: 570 16:48:54 -88.179934 0.000031 BFGS: 571 16:48:54 -88.179934 0.000016 BFGS: 572 16:48:54 -88.179934 0.000003 BFGS: 573 16:48:54 -88.179934 0.000000 BFGS: 574 16:48:54 -88.179934 0.000000 BFGS: 575 16:48:54 -88.179934 0.000000 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