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 15:00:34 -38.231914 3.120503 BFGS: 1 15:00:34 -39.321163 3.138483 BFGS: 2 15:00:34 -40.663247 3.140299 BFGS: 3 15:00:34 -42.171645 3.120054 BFGS: 4 15:00:34 -43.898986 3.073514 BFGS: 5 15:00:34 -45.902150 2.994728 BFGS: 6 15:00:34 -48.227603 2.876633 BFGS: 7 15:00:34 -50.877323 2.711679 BFGS: 8 15:00:34 -53.460293 2.513617 BFGS: 9 15:00:34 -55.811497 2.281627 BFGS: 10 15:00:34 -57.860380 2.017794 BFGS: 11 15:00:34 -59.596652 1.728843 BFGS: 12 15:00:34 -61.022931 1.423165 BFGS: 13 15:00:34 -62.134794 1.110344 BFGS: 14 15:00:34 -62.921267 0.801788 BFGS: 15 15:00:34 -63.384056 0.511701 BFGS: 16 15:00:34 -63.572795 0.344165 BFGS: 17 15:00:34 -63.624299 0.291314 BFGS: 18 15:00:34 -63.718670 0.255250 BFGS: 19 15:00:34 -63.798840 0.267324 BFGS: 20 15:00:34 -63.859043 0.271376 BFGS: 21 15:00:34 -63.913891 0.362539 BFGS: 22 15:00:35 -64.004174 0.477939 BFGS: 23 15:00:35 -64.101117 0.561705 BFGS: 24 15:00:35 -64.208144 0.630557 BFGS: 25 15:00:35 -64.324141 0.690996 BFGS: 26 15:00:35 -64.448316 0.744551 BFGS: 27 15:00:35 -64.580386 0.790631 BFGS: 28 15:00:35 -64.720613 0.828048 BFGS: 29 15:00:35 -64.870415 0.857007 BFGS: 30 15:00:35 -65.030588 0.880865 BFGS: 31 15:00:35 -65.199067 0.904984 BFGS: 32 15:00:35 -65.373352 0.930419 BFGS: 33 15:00:35 -65.588601 0.955582 BFGS: 34 15:00:35 -65.824162 0.971678 BFGS: 35 15:00:35 -66.053370 0.970679 BFGS: 36 15:00:35 -66.291158 0.983910 BFGS: 37 15:00:35 -66.543476 0.983588 BFGS: 38 15:00:35 -66.865713 0.909838 BFGS: 39 15:00:35 -67.317181 0.687972 BFGS: 40 15:00:35 -67.732180 0.523647 BFGS: 41 15:00:35 -67.903782 0.430592 BFGS: 42 15:00:35 -67.982120 0.542018 BFGS: 43 15:00:35 -68.007641 0.594876 BFGS: 44 15:00:35 -68.042716 0.641834 BFGS: 45 15:00:35 -68.100954 0.684186 BFGS: 46 15:00:35 -68.159420 0.710995 BFGS: 47 15:00:35 -68.218691 0.739231 BFGS: 48 15:00:35 -68.283318 0.772879 BFGS: 49 15:00:35 -68.356309 0.812012 BFGS: 50 15:00:35 -68.441407 0.856657 BFGS: 51 15:00:35 -68.542591 0.906276 BFGS: 52 15:00:35 -68.664303 0.960340 BFGS: 53 15:00:35 -68.810996 1.018230 BFGS: 54 15:00:35 -68.986499 1.079171 BFGS: 55 15:00:35 -69.193218 1.142122 BFGS: 56 15:00:35 -69.431337 1.205737 BFGS: 57 15:00:35 -69.698209 1.268404 BFGS: 58 15:00:35 -69.988186 1.328346 BFGS: 59 15:00:35 -70.292990 1.383756 BFGS: 60 15:00:35 -70.602661 1.432953 BFGS: 61 15:00:35 -70.907203 1.474400 BFGS: 62 15:00:35 -71.200178 1.507276 BFGS: 63 15:00:35 -71.476414 1.531145 BFGS: 64 15:00:35 -71.733153 1.546328 BFGS: 65 15:00:35 -71.969502 1.553556 BFGS: 66 15:00:35 -72.185969 1.553795 BFGS: 67 15:00:35 -72.383909 1.548069 BFGS: 68 15:00:35 -72.565084 1.537348 BFGS: 69 15:00:35 -72.731353 1.522483 BFGS: 70 15:00:35 -72.884498 1.504177 BFGS: 71 15:00:35 -73.026126 1.482983 BFGS: 72 15:00:36 -73.157639 1.459320 BFGS: 73 15:00:36 -73.280230 1.433498 BFGS: 74 15:00:36 -73.394892 1.405739 BFGS: 75 15:00:36 -73.502439 1.376207 BFGS: 76 15:00:36 -73.603519 1.345028 BFGS: 77 15:00:36 -73.698634 1.312315 BFGS: 78 15:00:36 -73.788155 1.278175 BFGS: 79 15:00:36 -73.872343 1.242730 BFGS: 80 15:00:36 -73.951365 1.206124 BFGS: 81 15:00:36 -74.025313 1.168532 BFGS: 82 15:00:36 -74.094238 1.130168 BFGS: 83 15:00:36 -74.158174 1.091297 BFGS: 84 15:00:36 -74.217188 1.052241 BFGS: 85 15:00:36 -74.271426 1.013389 BFGS: 86 15:00:36 -74.321191 0.975214 BFGS: 87 15:00:36 -74.367021 0.938279 BFGS: 88 15:00:36 -74.409790 0.903244 BFGS: 89 15:00:36 -74.450785 0.870852 BFGS: 90 15:00:36 -74.491725 0.841869 BFGS: 91 15:00:36 -74.534647 0.816976 BFGS: 92 15:00:36 -74.581657 0.796636 BFGS: 93 15:00:36 -74.634667 0.781030 BFGS: 94 15:00:36 -74.695284 0.770149 BFGS: 95 15:00:36 -74.756994 0.765016 BFGS: 96 15:00:36 -74.819864 0.765184 BFGS: 97 15:00:36 -74.883630 0.770727 BFGS: 98 15:00:36 -74.947931 0.782570 BFGS: 99 15:00:36 -75.012653 0.803269 BFGS: 100 15:00:36 -75.078486 0.840074 BFGS: 101 15:00:36 -75.137526 0.904849 BFGS: 102 15:00:36 -75.169658 0.948592 BFGS: 103 15:00:36 -75.188553 0.974701 BFGS: 104 15:00:36 -75.194564 0.973720 BFGS: 105 15:00:36 -75.202441 0.959774 BFGS: 106 15:00:36 -75.205684 0.948544 BFGS: 107 15:00:36 -75.208267 0.936637 BFGS: 108 15:00:36 -75.209507 0.931581 BFGS: 109 15:00:36 -75.210254 0.925278 BFGS: 110 15:00:36 -75.210412 0.924371 BFGS: 111 15:00:36 -75.211642 0.919645 BFGS: 112 15:00:36 -75.213371 0.914159 BFGS: 113 15:00:36 -75.217011 0.906958 BFGS: 114 15:00:36 -75.227230 0.894009 BFGS: 115 15:00:36 -75.253183 0.872883 BFGS: 116 15:00:36 -75.318486 0.838571 BFGS: 117 15:00:36 -75.391330 0.816553 BFGS: 118 15:00:36 -75.472636 0.800862 BFGS: 119 15:00:36 -75.559987 0.788675 BFGS: 120 15:00:36 -75.651627 0.779260 BFGS: 121 15:00:36 -75.746410 0.793103 BFGS: 122 15:00:36 -75.843571 0.804092 BFGS: 123 15:00:36 -75.942577 0.812901 BFGS: 124 15:00:37 -76.043039 0.819979 BFGS: 125 15:00:37 -76.144667 0.825642 BFGS: 126 15:00:37 -76.247234 0.830117 BFGS: 127 15:00:37 -76.350558 0.833576 BFGS: 128 15:00:37 -76.454491 0.836149 BFGS: 129 15:00:37 -76.558908 0.837942 BFGS: 130 15:00:37 -76.663702 0.839035 BFGS: 131 15:00:37 -76.768778 0.839497 BFGS: 132 15:00:37 -76.874054 0.839382 BFGS: 133 15:00:37 -76.979455 0.838735 BFGS: 134 15:00:37 -77.084911 0.837595 BFGS: 135 15:00:37 -77.190359 0.835993 BFGS: 136 15:00:37 -77.295741 0.833955 BFGS: 137 15:00:37 -77.401001 0.831504 BFGS: 138 15:00:37 -77.506087 0.828658 BFGS: 139 15:00:37 -77.610950 0.825433 BFGS: 140 15:00:37 -77.715542 0.821840 BFGS: 141 15:00:37 -77.819817 0.817891 BFGS: 142 15:00:37 -77.923731 0.813594 BFGS: 143 15:00:37 -78.027241 0.808957 BFGS: 144 15:00:37 -78.130305 0.803984 BFGS: 145 15:00:37 -78.232882 0.798682 BFGS: 146 15:00:37 -78.334930 0.793054 BFGS: 147 15:00:37 -78.436411 0.787106 BFGS: 148 15:00:37 -78.537285 0.780841 BFGS: 149 15:00:37 -78.637512 0.774264 BFGS: 150 15:00:37 -78.737056 0.767380 BFGS: 151 15:00:37 -78.835877 0.760197 BFGS: 152 15:00:37 -78.933939 0.752721 BFGS: 153 15:00:37 -79.031208 0.744963 BFGS: 154 15:00:37 -79.127647 0.736933 BFGS: 155 15:00:37 -79.223224 0.728645 BFGS: 156 15:00:37 -79.317908 0.720113 BFGS: 157 15:00:37 -79.411670 0.711356 BFGS: 158 15:00:37 -79.504483 0.702393 BFGS: 159 15:00:37 -79.596324 0.693245 BFGS: 160 15:00:37 -79.687171 0.683935 BFGS: 161 15:00:37 -79.777009 0.674491 BFGS: 162 15:00:37 -79.865824 0.664938 BFGS: 163 15:00:37 -79.953608 0.655306 BFGS: 164 15:00:37 -80.040357 0.645624 BFGS: 165 15:00:37 -80.126071 0.635922 BFGS: 166 15:00:37 -80.210757 0.626233 BFGS: 167 15:00:37 -80.294424 0.616588 BFGS: 168 15:00:37 -80.377091 0.607016 BFGS: 169 15:00:37 -80.458777 0.597548 BFGS: 170 15:00:37 -80.539510 0.588214 BFGS: 171 15:00:37 -80.619322 0.579039 BFGS: 172 15:00:37 -80.698248 0.570049 BFGS: 173 15:00:37 -80.776330 0.561267 BFGS: 174 15:00:37 -80.853612 0.552713 BFGS: 175 15:00:37 -80.930143 0.544402 BFGS: 176 15:00:38 -81.005973 0.536348 BFGS: 177 15:00:38 -81.081155 0.528560 BFGS: 178 15:00:38 -81.155745 0.521043 BFGS: 179 15:00:38 -81.229799 0.517116 BFGS: 180 15:00:38 -81.303371 0.513891 BFGS: 181 15:00:38 -81.376517 0.510642 BFGS: 182 15:00:38 -81.449290 0.507355 BFGS: 183 15:00:38 -81.521743 0.504013 BFGS: 184 15:00:38 -81.593923 0.500600 BFGS: 185 15:00:38 -81.665875 0.497098 BFGS: 186 15:00:38 -81.737641 0.493489 BFGS: 187 15:00:38 -81.809255 0.490244 BFGS: 188 15:00:38 -81.880748 0.488916 BFGS: 189 15:00:38 -81.952145 0.487533 BFGS: 190 15:00:38 -82.023463 0.486059 BFGS: 191 15:00:38 -82.094714 0.484458 BFGS: 192 15:00:38 -82.165903 0.482696 BFGS: 193 15:00:38 -82.237029 0.480738 BFGS: 194 15:00:38 -82.308082 0.478548 BFGS: 195 15:00:38 -82.379047 0.476093 BFGS: 196 15:00:38 -82.449903 0.473340 BFGS: 197 15:00:38 -82.520621 0.470259 BFGS: 198 15:00:38 -82.591166 0.466818 BFGS: 199 15:00:38 -82.661499 0.462989 BFGS: 200 15:00:38 -82.731572 0.458744 BFGS: 201 15:00:38 -82.801333 0.454056 BFGS: 202 15:00:38 -82.870724 0.448903 BFGS: 203 15:00:38 -82.939682 0.443261 BFGS: 204 15:00:38 -83.008139 0.437108 BFGS: 205 15:00:38 -83.076020 0.430426 BFGS: 206 15:00:38 -83.143248 0.423197 BFGS: 207 15:00:38 -83.209739 0.415405 BFGS: 208 15:00:38 -83.275407 0.407034 BFGS: 209 15:00:38 -83.340161 0.398073 BFGS: 210 15:00:38 -83.403904 0.388509 BFGS: 211 15:00:38 -83.466540 0.378335 BFGS: 212 15:00:38 -83.527966 0.367546 BFGS: 213 15:00:38 -83.588080 0.356143 BFGS: 214 15:00:38 -83.646781 0.344134 BFGS: 215 15:00:38 -83.703970 0.331540 BFGS: 216 15:00:38 -83.759550 0.318395 BFGS: 217 15:00:38 -83.813438 0.304751 BFGS: 218 15:00:38 -83.865558 0.290680 BFGS: 219 15:00:38 -83.915852 0.276276 BFGS: 220 15:00:38 -83.964282 0.261658 BFGS: 221 15:00:39 -84.010838 0.246972 BFGS: 222 15:00:39 -84.055540 0.232393 BFGS: 223 15:00:39 -84.098449 0.218130 BFGS: 224 15:00:39 -84.139680 0.204426 BFGS: 225 15:00:39 -84.179412 0.191565 BFGS: 226 15:00:39 -84.217911 0.179876 BFGS: 227 15:00:39 -84.255556 0.169729 BFGS: 228 15:00:39 -84.292876 0.164152 BFGS: 229 15:00:39 -84.330592 0.165780 BFGS: 230 15:00:39 -84.369552 0.169431 BFGS: 231 15:00:39 -84.415328 0.175011 BFGS: 232 15:00:39 -84.475081 0.188332 BFGS: 233 15:00:39 -84.561871 0.226136 BFGS: 234 15:00:39 -84.701220 0.276783 BFGS: 235 15:00:39 -84.908978 0.323830 BFGS: 236 15:00:39 -85.160338 0.356275 BFGS: 237 15:00:39 -85.427596 0.373917 BFGS: 238 15:00:39 -85.669766 0.371215 BFGS: 239 15:00:39 -85.874669 0.345986 BFGS: 240 15:00:39 -86.006491 0.316881 BFGS: 241 15:00:39 -86.049064 0.274395 BFGS: 242 15:00:39 -86.072943 0.243254 BFGS: 243 15:00:39 -86.082604 0.205074 BFGS: 244 15:00:39 -86.089509 0.178200 BFGS: 245 15:00:39 -86.095002 0.161683 BFGS: 246 15:00:39 -86.097164 0.163742 BFGS: 247 15:00:39 -86.098974 0.171019 BFGS: 248 15:00:39 -86.102185 0.184239 BFGS: 249 15:00:39 -86.106718 0.200505 BFGS: 250 15:00:39 -86.110380 0.209989 BFGS: 251 15:00:39 -86.111597 0.208278 BFGS: 252 15:00:39 -86.111752 0.204911 BFGS: 253 15:00:39 -86.111781 0.203743 BFGS: 254 15:00:39 -86.111799 0.202374 BFGS: 255 15:00:39 -86.111802 0.202347 BFGS: 256 15:00:39 -86.111822 0.202725 BFGS: 257 15:00:39 -86.111843 0.203293 BFGS: 258 15:00:39 -86.111904 0.204648 BFGS: 259 15:00:39 -86.112040 0.206700 BFGS: 260 15:00:39 -86.112406 0.210263 BFGS: 261 15:00:39 -86.113346 0.215958 BFGS: 262 15:00:39 -86.115815 0.225147 BFGS: 263 15:00:39 -86.120777 0.235630 BFGS: 264 15:00:39 -86.126364 0.242220 BFGS: 265 15:00:40 -86.132562 0.246727 BFGS: 266 15:00:40 -86.139224 0.249991 BFGS: 267 15:00:40 -86.146232 0.252435 BFGS: 268 15:00:40 -86.153504 0.254296 BFGS: 269 15:00:40 -86.160983 0.255716 BFGS: 270 15:00:40 -86.168628 0.256788 BFGS: 271 15:00:40 -86.176406 0.257574 BFGS: 272 15:00:40 -86.184296 0.258118 BFGS: 273 15:00:40 -86.192277 0.258453 BFGS: 274 15:00:40 -86.200335 0.258603 BFGS: 275 15:00:40 -86.208456 0.258589 BFGS: 276 15:00:40 -86.216630 0.258426 BFGS: 277 15:00:40 -86.224846 0.258126 BFGS: 278 15:00:40 -86.233096 0.257700 BFGS: 279 15:00:40 -86.241372 0.257158 BFGS: 280 15:00:40 -86.249667 0.256507 BFGS: 281 15:00:40 -86.257974 0.255755 BFGS: 282 15:00:40 -86.266288 0.254908 BFGS: 283 15:00:40 -86.274601 0.253970 BFGS: 284 15:00:40 -86.282910 0.252949 BFGS: 285 15:00:40 -86.291208 0.251847 BFGS: 286 15:00:40 -86.299492 0.250669 BFGS: 287 15:00:40 -86.307757 0.249419 BFGS: 288 15:00:40 -86.315998 0.248101 BFGS: 289 15:00:40 -86.324213 0.246717 BFGS: 290 15:00:40 -86.332397 0.245271 BFGS: 291 15:00:40 -86.340547 0.243766 BFGS: 292 15:00:40 -86.348659 0.242203 BFGS: 293 15:00:40 -86.356731 0.240585 BFGS: 294 15:00:40 -86.364760 0.238915 BFGS: 295 15:00:40 -86.372743 0.237195 BFGS: 296 15:00:40 -86.380678 0.235426 BFGS: 297 15:00:40 -86.388562 0.233610 BFGS: 298 15:00:40 -86.396393 0.231749 BFGS: 299 15:00:40 -86.404169 0.229845 BFGS: 300 15:00:40 -86.411887 0.227898 BFGS: 301 15:00:40 -86.419547 0.225911 BFGS: 302 15:00:40 -86.427145 0.223884 BFGS: 303 15:00:40 -86.434681 0.221820 BFGS: 304 15:00:40 -86.442152 0.219718 BFGS: 305 15:00:40 -86.449557 0.217581 BFGS: 306 15:00:40 -86.456894 0.215409 BFGS: 307 15:00:40 -86.464163 0.213204 BFGS: 308 15:00:40 -86.471361 0.210967 BFGS: 309 15:00:41 -86.478487 0.208699 BFGS: 310 15:00:41 -86.485540 0.206400 BFGS: 311 15:00:41 -86.492518 0.204072 BFGS: 312 15:00:41 -86.499421 0.201717 BFGS: 313 15:00:41 -86.506248 0.199334 BFGS: 314 15:00:41 -86.512996 0.196926 BFGS: 315 15:00:41 -86.519665 0.194493 BFGS: 316 15:00:41 -86.526255 0.192037 BFGS: 317 15:00:41 -86.532764 0.189559 BFGS: 318 15:00:41 -86.539190 0.187059 BFGS: 319 15:00:41 -86.545534 0.184540 BFGS: 320 15:00:41 -86.551795 0.182003 BFGS: 321 15:00:41 -86.557971 0.179449 BFGS: 322 15:00:41 -86.564062 0.176880 BFGS: 323 15:00:41 -86.570067 0.174297 BFGS: 324 15:00:41 -86.575986 0.171703 BFGS: 325 15:00:41 -86.581819 0.169098 BFGS: 326 15:00:41 -86.587563 0.166486 BFGS: 327 15:00:41 -86.593220 0.163867 BFGS: 328 15:00:41 -86.598789 0.161245 BFGS: 329 15:00:41 -86.604270 0.158621 BFGS: 330 15:00:41 -86.609662 0.155999 BFGS: 331 15:00:41 -86.614966 0.153382 BFGS: 332 15:00:41 -86.620181 0.150772 BFGS: 333 15:00:41 -86.625308 0.148172 BFGS: 334 15:00:41 -86.630347 0.145588 BFGS: 335 15:00:41 -86.635299 0.143022 BFGS: 336 15:00:41 -86.640164 0.140479 BFGS: 337 15:00:41 -86.644943 0.137964 BFGS: 338 15:00:41 -86.649638 0.135483 BFGS: 339 15:00:41 -86.654249 0.133041 BFGS: 340 15:00:41 -86.658779 0.130646 BFGS: 341 15:00:41 -86.663229 0.128305 BFGS: 342 15:00:41 -86.667601 0.126025 BFGS: 343 15:00:41 -86.671900 0.123817 BFGS: 344 15:00:41 -86.676127 0.121691 BFGS: 345 15:00:41 -86.680287 0.119659 BFGS: 346 15:00:41 -86.684385 0.117734 BFGS: 347 15:00:41 -86.688427 0.115931 BFGS: 348 15:00:41 -86.692419 0.114266 BFGS: 349 15:00:41 -86.696368 0.112758 BFGS: 350 15:00:41 -86.700286 0.111426 BFGS: 351 15:00:41 -86.704183 0.110289 BFGS: 352 15:00:41 -86.708074 0.109354 BFGS: 353 15:00:42 -86.711986 0.108711 BFGS: 354 15:00:42 -86.715961 0.108346 BFGS: 355 15:00:42 -86.720045 0.108306 BFGS: 356 15:00:42 -86.724296 0.108672 BFGS: 357 15:00:42 -86.728789 0.109576 BFGS: 358 15:00:42 -86.733632 0.111231 BFGS: 359 15:00:42 -86.738981 0.113967 BFGS: 360 15:00:42 -86.745073 0.118282 BFGS: 361 15:00:42 -86.752271 0.124864 BFGS: 362 15:00:42 -86.761099 0.134496 BFGS: 363 15:00:42 -86.772179 0.147640 BFGS: 364 15:00:42 -86.785947 0.163714 BFGS: 365 15:00:42 -86.802174 0.180679 BFGS: 366 15:00:42 -86.819679 0.195647 BFGS: 367 15:00:42 -86.836679 0.206220 BFGS: 368 15:00:42 -86.854799 0.216859 BFGS: 369 15:00:42 -86.868937 0.213594 BFGS: 370 15:00:42 -86.881792 0.211194 BFGS: 371 15:00:42 -86.893419 0.206411 BFGS: 372 15:00:42 -86.904144 0.201278 BFGS: 373 15:00:42 -86.914233 0.195675 BFGS: 374 15:00:42 -86.923920 0.190098 BFGS: 375 15:00:42 -86.933382 0.184556 BFGS: 376 15:00:42 -86.942750 0.179196 BFGS: 377 15:00:42 -86.952109 0.173999 BFGS: 378 15:00:42 -86.961519 0.169006 BFGS: 379 15:00:42 -86.971013 0.164185 BFGS: 380 15:00:42 -86.980613 0.159547 BFGS: 381 15:00:42 -86.990328 0.162085 BFGS: 382 15:00:42 -87.000163 0.167817 BFGS: 383 15:00:42 -87.010117 0.173032 BFGS: 384 15:00:42 -87.020187 0.177763 BFGS: 385 15:00:42 -87.030368 0.182070 BFGS: 386 15:00:42 -87.040656 0.185970 BFGS: 387 15:00:42 -87.051042 0.189513 BFGS: 388 15:00:42 -87.061522 0.192706 BFGS: 389 15:00:42 -87.072088 0.195593 BFGS: 390 15:00:42 -87.082733 0.198170 BFGS: 391 15:00:42 -87.093451 0.200483 BFGS: 392 15:00:42 -87.104234 0.202515 BFGS: 393 15:00:42 -87.115077 0.204318 BFGS: 394 15:00:42 -87.125971 0.205858 BFGS: 395 15:00:42 -87.136910 0.207204 BFGS: 396 15:00:42 -87.147888 0.208293 BFGS: 397 15:00:42 -87.158899 0.209230 BFGS: 398 15:00:42 -87.169934 0.209900 BFGS: 399 15:00:42 -87.180988 0.210473 BFGS: 400 15:00:42 -87.192053 0.210741 BFGS: 401 15:00:42 -87.203125 0.211002 BFGS: 402 15:00:42 -87.214194 0.210875 BFGS: 403 15:00:43 -87.225256 0.210877 BFGS: 404 15:00:43 -87.236300 0.210365 BFGS: 405 15:00:43 -87.247326 0.210138 BFGS: 406 15:00:43 -87.258317 0.209303 BFGS: 407 15:00:43 -87.269280 0.208797 BFGS: 408 15:00:43 -87.280197 0.207746 BFGS: 409 15:00:43 -87.291074 0.206909 BFGS: 410 15:00:43 -87.301897 0.205683 BFGS: 411 15:00:43 -87.312668 0.204538 BFGS: 412 15:00:43 -87.323375 0.203128 BFGS: 413 15:00:43 -87.334016 0.201718 BFGS: 414 15:00:43 -87.344585 0.200119 BFGS: 415 15:00:43 -87.355076 0.198479 BFGS: 416 15:00:43 -87.365483 0.196694 BFGS: 417 15:00:43 -87.375803 0.194850 BFGS: 418 15:00:43 -87.386028 0.192888 BFGS: 419 15:00:43 -87.396155 0.190859 BFGS: 420 15:00:43 -87.406179 0.188732 BFGS: 421 15:00:43 -87.416094 0.186536 BFGS: 422 15:00:43 -87.425896 0.184254 BFGS: 423 15:00:43 -87.435581 0.181906 BFGS: 424 15:00:43 -87.445144 0.179482 BFGS: 425 15:00:43 -87.454581 0.176994 BFGS: 426 15:00:43 -87.463889 0.174439 BFGS: 427 15:00:43 -87.473062 0.171824 BFGS: 428 15:00:43 -87.482098 0.169149 BFGS: 429 15:00:43 -87.490993 0.166419 BFGS: 430 15:00:43 -87.499744 0.163635 BFGS: 431 15:00:43 -87.508346 0.160800 BFGS: 432 15:00:43 -87.516797 0.157917 BFGS: 433 15:00:43 -87.525095 0.154990 BFGS: 434 15:00:43 -87.533235 0.152019 BFGS: 435 15:00:43 -87.541216 0.149009 BFGS: 436 15:00:43 -87.549034 0.145962 BFGS: 437 15:00:43 -87.556689 0.142882 BFGS: 438 15:00:43 -87.564177 0.139771 BFGS: 439 15:00:43 -87.571496 0.136634 BFGS: 440 15:00:43 -87.578646 0.133472 BFGS: 441 15:00:43 -87.585624 0.130291 BFGS: 442 15:00:43 -87.592429 0.127094 BFGS: 443 15:00:43 -87.599060 0.123885 BFGS: 444 15:00:43 -87.605518 0.120668 BFGS: 445 15:00:43 -87.611800 0.117449 BFGS: 446 15:00:43 -87.617908 0.114231 BFGS: 447 15:00:44 -87.623841 0.111021 BFGS: 448 15:00:44 -87.629601 0.107823 BFGS: 449 15:00:44 -87.635187 0.104644 BFGS: 450 15:00:44 -87.640602 0.101488 BFGS: 451 15:00:44 -87.645847 0.098363 BFGS: 452 15:00:44 -87.650925 0.095275 BFGS: 453 15:00:44 -87.655837 0.092229 BFGS: 454 15:00:44 -87.660588 0.089234 BFGS: 455 15:00:44 -87.665180 0.086297 BFGS: 456 15:00:44 -87.669617 0.083423 BFGS: 457 15:00:44 -87.673904 0.080621 BFGS: 458 15:00:44 -87.678045 0.077898 BFGS: 459 15:00:44 -87.682046 0.075262 BFGS: 460 15:00:44 -87.685913 0.072719 BFGS: 461 15:00:44 -87.689651 0.070278 BFGS: 462 15:00:44 -87.693268 0.067945 BFGS: 463 15:00:44 -87.696769 0.065727 BFGS: 464 15:00:44 -87.700163 0.063631 BFGS: 465 15:00:44 -87.703457 0.061663 BFGS: 466 15:00:44 -87.706660 0.059829 BFGS: 467 15:00:44 -87.709779 0.058136 BFGS: 468 15:00:44 -87.712822 0.056587 BFGS: 469 15:00:44 -87.715800 0.055187 BFGS: 470 15:00:44 -87.718720 0.053940 BFGS: 471 15:00:44 -87.721592 0.052849 BFGS: 472 15:00:44 -87.724425 0.051917 BFGS: 473 15:00:44 -87.727228 0.051144 BFGS: 474 15:00:44 -87.730010 0.050531 BFGS: 475 15:00:44 -87.732781 0.050079 BFGS: 476 15:00:44 -87.735550 0.049782 BFGS: 477 15:00:44 -87.738328 0.049632 BFGS: 478 15:00:44 -87.741129 0.049609 BFGS: 479 15:00:44 -87.743963 0.049697 BFGS: 480 15:00:44 -87.746841 0.049879 BFGS: 481 15:00:44 -87.749774 0.050145 BFGS: 482 15:00:44 -87.752772 0.050482 BFGS: 483 15:00:44 -87.755843 0.050883 BFGS: 484 15:00:44 -87.758998 0.051340 BFGS: 485 15:00:44 -87.762244 0.051848 BFGS: 486 15:00:44 -87.765589 0.052402 BFGS: 487 15:00:44 -87.769041 0.052998 BFGS: 488 15:00:44 -87.772606 0.053633 BFGS: 489 15:00:44 -87.776291 0.054305 BFGS: 490 15:00:44 -87.780102 0.055012 BFGS: 491 15:00:45 -87.784043 0.055751 BFGS: 492 15:00:45 -87.788120 0.056523 BFGS: 493 15:00:45 -87.792337 0.057324 BFGS: 494 15:00:45 -87.796696 0.058153 BFGS: 495 15:00:45 -87.801201 0.059009 BFGS: 496 15:00:45 -87.805853 0.059890 BFGS: 497 15:00:45 -87.810656 0.060793 BFGS: 498 15:00:45 -87.815609 0.061717 BFGS: 499 15:00:45 -87.820712 0.062659 BFGS: 500 15:00:45 -87.825967 0.063617 BFGS: 501 15:00:45 -87.831372 0.064588 BFGS: 502 15:00:45 -87.836925 0.065569 BFGS: 503 15:00:45 -87.842626 0.066559 BFGS: 504 15:00:45 -87.848471 0.067553 BFGS: 505 15:00:45 -87.854458 0.068550 BFGS: 506 15:00:45 -87.860584 0.069546 BFGS: 507 15:00:45 -87.866844 0.070538 BFGS: 508 15:00:45 -87.873235 0.071524 BFGS: 509 15:00:45 -87.879752 0.072502 BFGS: 510 15:00:45 -87.886389 0.073468 BFGS: 511 15:00:45 -87.893140 0.074420 BFGS: 512 15:00:45 -87.900000 0.075356 BFGS: 513 15:00:45 -87.906963 0.076273 BFGS: 514 15:00:45 -87.914021 0.077169 BFGS: 515 15:00:45 -87.921166 0.078042 BFGS: 516 15:00:45 -87.928393 0.078889 BFGS: 517 15:00:45 -87.935691 0.079709 BFGS: 518 15:00:45 -87.943054 0.080499 BFGS: 519 15:00:45 -87.950472 0.081257 BFGS: 520 15:00:45 -87.957936 0.081982 BFGS: 521 15:00:45 -87.965438 0.082672 BFGS: 522 15:00:45 -87.972967 0.083324 BFGS: 523 15:00:45 -87.980515 0.083930 BFGS: 524 15:00:45 -87.988072 0.084491 BFGS: 525 15:00:45 -87.995630 0.084999 BFGS: 526 15:00:45 -88.003180 0.085446 BFGS: 527 15:00:45 -88.010713 0.085824 BFGS: 528 15:00:45 -88.018220 0.086128 BFGS: 529 15:00:45 -88.025692 0.086350 BFGS: 530 15:00:45 -88.033119 0.086483 BFGS: 531 15:00:45 -88.040492 0.086522 BFGS: 532 15:00:45 -88.047799 0.086459 BFGS: 533 15:00:45 -88.055031 0.086291 BFGS: 534 15:00:45 -88.062178 0.086009 BFGS: 535 15:00:45 -88.069229 0.085609 BFGS: 536 15:00:45 -88.076174 0.085085 BFGS: 537 15:00:45 -88.083001 0.084430 BFGS: 538 15:00:45 -88.089700 0.083640 BFGS: 539 15:00:46 -88.096259 0.082708 BFGS: 540 15:00:46 -88.102667 0.081628 BFGS: 541 15:00:46 -88.108913 0.080394 BFGS: 542 15:00:46 -88.114985 0.078999 BFGS: 543 15:00:46 -88.120871 0.077437 BFGS: 544 15:00:46 -88.126558 0.075700 BFGS: 545 15:00:46 -88.132036 0.073781 BFGS: 546 15:00:46 -88.137291 0.071670 BFGS: 547 15:00:46 -88.142310 0.069360 BFGS: 548 15:00:46 -88.147081 0.066839 BFGS: 549 15:00:46 -88.151589 0.064097 BFGS: 550 15:00:46 -88.155822 0.061118 BFGS: 551 15:00:46 -88.159764 0.057890 BFGS: 552 15:00:46 -88.163401 0.054390 BFGS: 553 15:00:46 -88.166717 0.050598 BFGS: 554 15:00:46 -88.169697 0.046482 BFGS: 555 15:00:46 -88.172322 0.042005 BFGS: 556 15:00:46 -88.174574 0.037109 BFGS: 557 15:00:46 -88.176433 0.031717 BFGS: 558 15:00:46 -88.177875 0.025681 BFGS: 559 15:00:46 -88.178874 0.020568 BFGS: 560 15:00:46 -88.179396 0.018183 BFGS: 561 15:00:46 -88.179526 0.015380 BFGS: 562 15:00:46 -88.179797 0.005812 BFGS: 563 15:00:46 -88.179900 0.002799 BFGS: 564 15:00:46 -88.179922 0.002919 BFGS: 565 15:00:46 -88.179930 0.001508 BFGS: 566 15:00:46 -88.179931 0.001364 BFGS: 567 15:00:46 -88.179933 0.000814 BFGS: 568 15:00:46 -88.179934 0.000295 BFGS: 569 15:00:46 -88.179934 0.000109 BFGS: 570 15:00:46 -88.179934 0.000031 BFGS: 571 15:00:46 -88.179934 0.000016 BFGS: 572 15:00:46 -88.179934 0.000003 BFGS: 573 15:00:46 -88.179934 0.000000 BFGS: 574 15:00:46 -88.179934 0.000000 BFGS: 575 15:00:46 -88.179934 0.000000 Minimization converged after 575 steps. Maximum force component: 3.483013491136479e-10 eV/Angstrom Maximum stress component: 2.0538682397211554e-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 0.00000000e+00 5.37548447e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 1.44804093e-31 5.13581319e-32] [1.00000000e+00 5.00000000e-01 4.93038066e-32] [5.00000000e-01 5.00000000e-01 5.20429069e-32] [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([[8.603439743979536, 5.814366400202218e-18, -3.4630938448358643e-31], [-4.301719871989768, 7.450797378214966, -6.734992241816409e-31], [-7.603455162472421e-31, -1.3910982971831505e-30, 14.023330877074299]]) forces = [[ 1.88525480e-31 1.27409065e-49 -2.76561437e-30] [ 2.66580823e-61 4.87725805e-61 -4.91664777e-30] [ 1.88525480e-31 1.27409065e-49 -2.76561437e-30] [ 2.26230575e-30 1.30614284e-30 -2.39483795e-61] [ 6.59839178e-30 -2.28574996e-30 -5.86547944e-63] [-6.78691726e-30 7.83685702e-30 9.21871457e-31] [ 7.54101918e-31 -1.30614284e-30 -6.14580972e-31] [ 1.67787677e-29 -4.24496422e-30 3.07290486e-31] [-3.77050959e-30 -2.54818130e-48 -6.14580972e-31] [ 2.26230575e-30 1.30614284e-30 -2.39483795e-61] [ 6.40986631e-30 -1.95921425e-30 -3.53819910e-62] [-6.78691726e-30 7.83685702e-30 1.22916194e-30] [ 6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [-1.48590579e-26 7.28329182e-11 -1.08588176e-10] [-6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [-6.30751574e-11 3.64164591e-11 1.08588176e-10] [ 6.30751574e-11 3.64164591e-11 1.08588176e-10] [ 4.71996607e-28 -7.28329182e-11 1.08588176e-10] [ 6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [ 1.29401552e-26 7.28329182e-11 -1.08588176e-10] [-6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [-6.30751574e-11 3.64164591e-11 1.08588176e-10] [ 6.30751574e-11 3.64164591e-11 1.08588176e-10] [ 1.43716032e-26 -7.28329182e-11 1.08588176e-10] [ 6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [-4.71996607e-28 7.28329182e-11 -1.08588176e-10] [-6.30751574e-11 -3.64164591e-11 -1.08588176e-10] [-6.30751574e-11 3.64164591e-11 1.08588176e-10] [ 6.30751574e-11 3.64164591e-11 1.08588176e-10] [-5.99035193e-27 -7.28329182e-11 1.08588176e-10] [-8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 3.02216340e-26 -9.32985347e-11 3.48301349e-10] [ 8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [-8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [-2.97341793e-26 9.32985347e-11 -3.48301349e-10] [-8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 1.63220275e-26 -9.32985347e-11 3.48301349e-10] [ 8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [-8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [-9.37222418e-27 9.32985347e-11 -3.48301349e-10] [-8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 1.93496616e-27 -9.32985347e-11 3.48301349e-10] [ 8.07989012e-11 4.66492673e-11 3.48301349e-10] [ 8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [-8.07989012e-11 -4.66492673e-11 -3.48301349e-10] [ 1.69646247e-26 9.32985347e-11 -3.48301349e-10] [-9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 2.78861791e-26 -1.12652068e-10 2.15607462e-10] [ 9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-2.78861791e-26 1.12652068e-10 -2.15607462e-10] [-9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 2.78861791e-26 -1.12652068e-10 2.15607462e-10] [ 9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-1.49614820e-26 1.12652068e-10 -2.15607462e-10] [-9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 1.39865725e-26 -1.12652068e-10 2.15607462e-10] [ 9.75595528e-11 5.63260341e-11 2.15607462e-10] [ 9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-9.75595528e-11 -5.63260341e-11 -2.15607462e-10] [-1.39865725e-26 1.12652068e-10 -2.15607462e-10]] stress = [-9.41422566e-12 -9.41422566e-12 -2.05386824e-11 -2.09722018e-34 2.90599332e-33 -1.54465986e-28] energy per atom = -1.3360596050214752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0