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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 16:48:22 -38.231914 3.120503 BFGS: 1 16:48:22 -39.321163 3.138483 BFGS: 2 16:48:22 -40.663248 3.140300 BFGS: 3 16:48:22 -42.171646 3.120054 BFGS: 4 16:48:22 -43.898989 3.073514 BFGS: 5 16:48:22 -45.902153 2.994727 BFGS: 6 16:48:22 -48.227607 2.876633 BFGS: 7 16:48:22 -50.877326 2.711678 BFGS: 8 16:48:22 -53.460345 2.513612 BFGS: 9 16:48:22 -55.811614 2.281613 BFGS: 10 16:48:22 -57.860551 2.017769 BFGS: 11 16:48:22 -59.596850 1.728807 BFGS: 12 16:48:22 -61.023125 1.423120 BFGS: 13 16:48:22 -62.134948 1.110294 BFGS: 14 16:48:22 -62.921355 0.801743 BFGS: 15 16:48:22 -63.384073 0.511673 BFGS: 16 16:48:22 -63.572772 0.344169 BFGS: 17 16:48:23 -63.624277 0.291325 BFGS: 18 16:48:23 -63.718660 0.255277 BFGS: 19 16:48:23 -63.798851 0.267382 BFGS: 20 16:48:23 -63.859075 0.271373 BFGS: 21 16:48:23 -63.913938 0.362544 BFGS: 22 16:48:23 -64.004205 0.477896 BFGS: 23 16:48:23 -64.101136 0.561638 BFGS: 24 16:48:23 -64.208154 0.630474 BFGS: 25 16:48:23 -64.324141 0.690895 BFGS: 26 16:48:23 -64.448307 0.744440 BFGS: 27 16:48:23 -64.580373 0.790512 BFGS: 28 16:48:23 -64.720599 0.827924 BFGS: 29 16:48:23 -64.870402 0.856878 BFGS: 30 16:48:23 -65.030582 0.880724 BFGS: 31 16:48:23 -65.199074 0.904827 BFGS: 32 16:48:23 -65.373385 0.930257 BFGS: 33 16:48:23 -65.588726 0.955449 BFGS: 34 16:48:23 -65.824584 0.971596 BFGS: 35 16:48:23 -66.054049 0.970634 BFGS: 36 16:48:23 -66.292118 0.983676 BFGS: 37 16:48:23 -66.544761 0.983344 BFGS: 38 16:48:23 -66.867616 0.909409 BFGS: 39 16:48:23 -67.318966 0.686553 BFGS: 40 16:48:23 -67.733891 0.521252 BFGS: 41 16:48:23 -67.904298 0.431532 BFGS: 42 16:48:24 -67.982155 0.542753 BFGS: 43 16:48:24 -68.007522 0.595193 BFGS: 44 16:48:24 -68.042861 0.642293 BFGS: 45 16:48:24 -68.101073 0.684427 BFGS: 46 16:48:24 -68.159599 0.711212 BFGS: 47 16:48:24 -68.218571 0.740057 BFGS: 48 16:48:24 -68.281982 0.774140 BFGS: 49 16:48:24 -68.353208 0.813956 BFGS: 50 16:48:24 -68.436167 0.859414 BFGS: 51 16:48:24 -68.535162 0.909870 BFGS: 52 16:48:24 -68.654932 0.964584 BFGS: 53 16:48:24 -68.800178 1.022771 BFGS: 54 16:48:24 -68.974831 1.083542 BFGS: 55 16:48:24 -69.181221 1.145815 BFGS: 56 16:48:24 -69.419308 1.208261 BFGS: 57 16:48:24 -69.686186 1.269360 BFGS: 58 16:48:24 -69.976017 1.327476 BFGS: 59 16:48:24 -70.280506 1.380988 BFGS: 60 16:48:25 -70.589857 1.428413 BFGS: 61 16:48:25 -70.894383 1.468386 BFGS: 62 16:48:25 -71.188246 1.500066 BFGS: 63 16:48:25 -71.466498 1.522920 BFGS: 64 16:48:25 -71.726567 1.537241 BFGS: 65 16:48:25 -71.967633 1.543746 BFGS: 66 16:48:25 -72.190189 1.543402 BFGS: 67 16:48:25 -72.395497 1.537225 BFGS: 68 16:48:25 -72.585162 1.526174 BFGS: 69 16:48:25 -72.760852 1.511074 BFGS: 70 16:48:25 -72.924131 1.492600 BFGS: 71 16:48:25 -73.076383 1.471280 BFGS: 72 16:48:25 -73.218783 1.447505 BFGS: 73 16:48:25 -73.352300 1.421562 BFGS: 74 16:48:25 -73.477708 1.393657 BFGS: 75 16:48:26 -73.595603 1.363945 BFGS: 76 16:48:26 -73.706422 1.332546 BFGS: 77 16:48:26 -73.810454 1.299569 BFGS: 78 16:48:26 -73.907862 1.265121 BFGS: 79 16:48:26 -73.998696 1.229326 BFGS: 80 16:48:26 -74.082916 1.192329 BFGS: 81 16:48:26 -74.160415 1.154316 BFGS: 82 16:48:26 -74.231054 1.115511 BFGS: 83 16:48:26 -74.294708 1.076203 BFGS: 84 16:48:27 -74.351341 1.036759 BFGS: 85 16:48:27 -74.401104 0.997656 BFGS: 86 16:48:27 -74.444503 0.959530 BFGS: 87 16:48:27 -74.482638 0.923248 BFGS: 88 16:48:27 -74.517568 0.890001 BFGS: 89 16:48:27 -74.552644 0.861327 BFGS: 90 16:48:27 -74.592396 0.838895 BFGS: 91 16:48:27 -74.641677 0.824073 BFGS: 92 16:48:27 -74.696431 0.819307 BFGS: 93 16:48:27 -74.753555 0.823635 BFGS: 94 16:48:28 -74.812876 0.836139 BFGS: 95 16:48:28 -74.873625 0.857179 BFGS: 96 16:48:28 -74.934699 0.888815 BFGS: 97 16:48:28 -74.993875 0.936586 BFGS: 98 16:48:28 -75.033928 0.987897 BFGS: 99 16:48:28 -75.052188 1.004639 BFGS: 100 16:48:28 -75.066052 1.001014 BFGS: 101 16:48:28 -75.075616 0.984301 BFGS: 102 16:48:28 -75.083716 0.960713 BFGS: 103 16:48:28 -75.088677 0.945555 BFGS: 104 16:48:29 -75.091949 0.932223 BFGS: 105 16:48:29 -75.093352 0.927797 BFGS: 106 16:48:29 -75.095279 0.918316 BFGS: 107 16:48:29 -75.096431 0.914333 BFGS: 108 16:48:29 -75.102444 0.900733 BFGS: 109 16:48:29 -75.115519 0.880646 BFGS: 110 16:48:29 -75.142100 0.855200 BFGS: 111 16:48:29 -75.179676 0.832693 BFGS: 112 16:48:29 -75.227724 0.813168 BFGS: 113 16:48:29 -75.284491 0.802503 BFGS: 114 16:48:29 -75.348275 0.794210 BFGS: 115 16:48:29 -75.417713 0.786642 BFGS: 116 16:48:29 -75.491758 0.787254 BFGS: 117 16:48:29 -75.569614 0.802794 BFGS: 118 16:48:30 -75.650666 0.816333 BFGS: 119 16:48:30 -75.734434 0.828165 BFGS: 120 16:48:30 -75.820542 0.838512 BFGS: 121 16:48:30 -75.908676 0.847554 BFGS: 122 16:48:30 -75.998589 0.855424 BFGS: 123 16:48:30 -76.090070 0.862238 BFGS: 124 16:48:30 -76.182940 0.868088 BFGS: 125 16:48:30 -76.277051 0.873039 BFGS: 126 16:48:30 -76.372265 0.877161 BFGS: 127 16:48:30 -76.468466 0.880505 BFGS: 128 16:48:30 -76.565549 0.883116 BFGS: 129 16:48:31 -76.663416 0.885025 BFGS: 130 16:48:31 -76.761975 0.886277 BFGS: 131 16:48:31 -76.861144 0.886893 BFGS: 132 16:48:31 -76.960847 0.886896 BFGS: 133 16:48:31 -77.061002 0.886317 BFGS: 134 16:48:31 -77.161540 0.885173 BFGS: 135 16:48:31 -77.262392 0.883485 BFGS: 136 16:48:31 -77.363488 0.881266 BFGS: 137 16:48:31 -77.464765 0.878536 BFGS: 138 16:48:31 -77.566159 0.875308 BFGS: 139 16:48:31 -77.667605 0.871590 BFGS: 140 16:48:31 -77.769048 0.867402 BFGS: 141 16:48:31 -77.870420 0.862752 BFGS: 142 16:48:31 -77.971669 0.857647 BFGS: 143 16:48:31 -78.072732 0.852108 BFGS: 144 16:48:32 -78.173558 0.846130 BFGS: 145 16:48:32 -78.274085 0.839734 BFGS: 146 16:48:32 -78.374262 0.832925 BFGS: 147 16:48:32 -78.474030 0.825714 BFGS: 148 16:48:32 -78.573339 0.818107 BFGS: 149 16:48:32 -78.672130 0.810123 BFGS: 150 16:48:32 -78.770353 0.801764 BFGS: 151 16:48:32 -78.867957 0.793050 BFGS: 152 16:48:32 -78.964886 0.783994 BFGS: 153 16:48:32 -79.061094 0.774607 BFGS: 154 16:48:32 -79.156527 0.764912 BFGS: 155 16:48:32 -79.251138 0.754934 BFGS: 156 16:48:32 -79.344887 0.744685 BFGS: 157 16:48:32 -79.437721 0.734199 BFGS: 158 16:48:32 -79.529604 0.723502 BFGS: 159 16:48:33 -79.620497 0.712620 BFGS: 160 16:48:33 -79.710362 0.701589 BFGS: 161 16:48:33 -79.799171 0.690450 BFGS: 162 16:48:33 -79.886897 0.679232 BFGS: 163 16:48:33 -79.973521 0.667976 BFGS: 164 16:48:33 -80.059024 0.656727 BFGS: 165 16:48:33 -80.143400 0.645524 BFGS: 166 16:48:33 -80.226643 0.634406 BFGS: 167 16:48:33 -80.308757 0.623419 BFGS: 168 16:48:33 -80.389751 0.612601 BFGS: 169 16:48:33 -80.469642 0.601994 BFGS: 170 16:48:34 -80.548452 0.591635 BFGS: 171 16:48:34 -80.626214 0.581558 BFGS: 172 16:48:34 -80.702958 0.571800 BFGS: 173 16:48:34 -80.778729 0.562386 BFGS: 174 16:48:34 -80.853574 0.553343 BFGS: 175 16:48:34 -80.927540 0.544689 BFGS: 176 16:48:34 -81.000684 0.536446 BFGS: 177 16:48:34 -81.073062 0.528621 BFGS: 178 16:48:34 -81.144735 0.521224 BFGS: 179 16:48:34 -81.215760 0.514254 BFGS: 180 16:48:34 -81.286202 0.507716 BFGS: 181 16:48:34 -81.356119 0.501594 BFGS: 182 16:48:34 -81.425572 0.495885 BFGS: 183 16:48:34 -81.494618 0.490569 BFGS: 184 16:48:35 -81.563310 0.485635 BFGS: 185 16:48:35 -81.631703 0.481051 BFGS: 186 16:48:35 -81.699842 0.476800 BFGS: 187 16:48:35 -81.767774 0.472855 BFGS: 188 16:48:35 -81.835536 0.469189 BFGS: 189 16:48:35 -81.903166 0.465764 BFGS: 190 16:48:35 -81.970690 0.462561 BFGS: 191 16:48:35 -82.038138 0.459538 BFGS: 192 16:48:35 -82.105525 0.456663 BFGS: 193 16:48:35 -82.172870 0.453907 BFGS: 194 16:48:35 -82.240178 0.451225 BFGS: 195 16:48:35 -82.307459 0.448595 BFGS: 196 16:48:35 -82.374706 0.445969 BFGS: 197 16:48:35 -82.441920 0.443321 BFGS: 198 16:48:35 -82.509084 0.440611 BFGS: 199 16:48:35 -82.576189 0.437806 BFGS: 200 16:48:35 -82.643208 0.434867 BFGS: 201 16:48:35 -82.710123 0.431770 BFGS: 202 16:48:35 -82.776896 0.428465 BFGS: 203 16:48:35 -82.843502 0.424932 BFGS: 204 16:48:35 -82.909894 0.421123 BFGS: 205 16:48:35 -82.976037 0.417023 BFGS: 206 16:48:35 -83.041876 0.412579 BFGS: 207 16:48:35 -83.107366 0.407776 BFGS: 208 16:48:35 -83.172445 0.402568 BFGS: 209 16:48:35 -83.237059 0.396935 BFGS: 210 16:48:35 -83.301135 0.390829 BFGS: 211 16:48:35 -83.364615 0.384239 BFGS: 212 16:48:35 -83.427417 0.377111 BFGS: 213 16:48:36 -83.489473 0.369442 BFGS: 214 16:48:36 -83.550692 0.361172 BFGS: 215 16:48:36 -83.611001 0.352310 BFGS: 216 16:48:36 -83.670302 0.342797 BFGS: 217 16:48:36 -83.728516 0.332661 BFGS: 218 16:48:36 -83.785539 0.321845 BFGS: 219 16:48:36 -83.841295 0.310406 BFGS: 220 16:48:36 -83.895679 0.298309 BFGS: 221 16:48:36 -83.948632 0.285649 BFGS: 222 16:48:36 -84.000061 0.272424 BFGS: 223 16:48:36 -84.049942 0.258785 BFGS: 224 16:48:36 -84.098242 0.244786 BFGS: 225 16:48:36 -84.145006 0.230678 BFGS: 226 16:48:36 -84.190326 0.216610 BFGS: 227 16:48:36 -84.234416 0.202994 BFGS: 228 16:48:36 -84.277616 0.190176 BFGS: 229 16:48:36 -84.320483 0.178817 BFGS: 230 16:48:36 -84.363814 0.177456 BFGS: 231 16:48:36 -84.408529 0.179871 BFGS: 232 16:48:36 -84.461744 0.184511 BFGS: 233 16:48:36 -84.529077 0.189733 BFGS: 234 16:48:36 -84.613885 0.192739 BFGS: 235 16:48:36 -84.720063 0.189026 BFGS: 236 16:48:36 -84.845774 0.184017 BFGS: 237 16:48:36 -84.983673 0.223190 BFGS: 238 16:48:36 -85.125428 0.259812 BFGS: 239 16:48:36 -85.263933 0.290746 BFGS: 240 16:48:36 -85.391769 0.312867 BFGS: 241 16:48:36 -85.508475 0.332625 BFGS: 242 16:48:36 -85.612013 0.347266 BFGS: 243 16:48:36 -85.700875 0.351055 BFGS: 244 16:48:36 -85.773332 0.344854 BFGS: 245 16:48:36 -85.828740 0.327907 BFGS: 246 16:48:37 -85.862786 0.305665 BFGS: 247 16:48:37 -85.882152 0.279123 BFGS: 248 16:48:37 -85.892953 0.251861 BFGS: 249 16:48:37 -85.898960 0.221448 BFGS: 250 16:48:37 -85.902260 0.208825 BFGS: 251 16:48:37 -85.904303 0.195321 BFGS: 252 16:48:37 -85.905019 0.204639 BFGS: 253 16:48:37 -85.905420 0.208892 BFGS: 254 16:48:37 -85.906308 0.217099 BFGS: 255 16:48:37 -85.906996 0.221114 BFGS: 256 16:48:37 -85.907433 0.220701 BFGS: 257 16:48:37 -85.907572 0.218597 BFGS: 258 16:48:37 -85.907636 0.216557 BFGS: 259 16:48:37 -85.907660 0.215454 BFGS: 260 16:48:37 -85.907668 0.214437 BFGS: 261 16:48:37 -85.907669 0.214384 BFGS: 262 16:48:37 -85.907686 0.213732 BFGS: 263 16:48:37 -85.907710 0.213179 BFGS: 264 16:48:37 -85.907794 0.212035 BFGS: 265 16:48:37 -85.907993 0.210366 BFGS: 266 16:48:37 -85.908534 0.207568 BFGS: 267 16:48:37 -85.909932 0.203075 BFGS: 268 16:48:37 -85.913608 0.195650 BFGS: 269 16:48:37 -85.919353 0.188964 BFGS: 270 16:48:37 -85.925729 0.184341 BFGS: 271 16:48:37 -85.932657 0.180803 BFGS: 272 16:48:37 -85.939998 0.177899 BFGS: 273 16:48:37 -85.947648 0.175402 BFGS: 274 16:48:37 -85.955538 0.173186 BFGS: 275 16:48:37 -85.963618 0.171173 BFGS: 276 16:48:37 -85.971852 0.169314 BFGS: 277 16:48:37 -85.980213 0.167573 BFGS: 278 16:48:38 -85.988680 0.165926 BFGS: 279 16:48:38 -85.997238 0.164355 BFGS: 280 16:48:38 -86.005873 0.162847 BFGS: 281 16:48:38 -86.014574 0.161390 BFGS: 282 16:48:38 -86.023331 0.160005 BFGS: 283 16:48:38 -86.032137 0.161365 BFGS: 284 16:48:38 -86.040984 0.162555 BFGS: 285 16:48:38 -86.049867 0.163590 BFGS: 286 16:48:38 -86.058779 0.164485 BFGS: 287 16:48:38 -86.067715 0.165249 BFGS: 288 16:48:38 -86.076670 0.165893 BFGS: 289 16:48:38 -86.085640 0.166430 BFGS: 290 16:48:38 -86.094620 0.166861 BFGS: 291 16:48:38 -86.103608 0.167197 BFGS: 292 16:48:38 -86.112598 0.167444 BFGS: 293 16:48:38 -86.121588 0.167608 BFGS: 294 16:48:38 -86.130574 0.167696 BFGS: 295 16:48:38 -86.139553 0.167711 BFGS: 296 16:48:38 -86.148523 0.167655 BFGS: 297 16:48:38 -86.157479 0.167534 BFGS: 298 16:48:38 -86.166420 0.167354 BFGS: 299 16:48:38 -86.175344 0.167115 BFGS: 300 16:48:38 -86.184247 0.166823 BFGS: 301 16:48:38 -86.193127 0.166479 BFGS: 302 16:48:38 -86.201983 0.166084 BFGS: 303 16:48:38 -86.210811 0.165642 BFGS: 304 16:48:38 -86.219610 0.165156 BFGS: 305 16:48:38 -86.228378 0.164628 BFGS: 306 16:48:38 -86.237112 0.164059 BFGS: 307 16:48:38 -86.245812 0.163450 BFGS: 308 16:48:38 -86.254475 0.162804 BFGS: 309 16:48:39 -86.263099 0.162122 BFGS: 310 16:48:39 -86.271683 0.161405 BFGS: 311 16:48:39 -86.280225 0.160656 BFGS: 312 16:48:39 -86.288724 0.159875 BFGS: 313 16:48:39 -86.297178 0.159060 BFGS: 314 16:48:39 -86.305586 0.158218 BFGS: 315 16:48:39 -86.313946 0.157346 BFGS: 316 16:48:39 -86.322256 0.156446 BFGS: 317 16:48:39 -86.330516 0.155520 BFGS: 318 16:48:39 -86.338724 0.154565 BFGS: 319 16:48:39 -86.346879 0.153584 BFGS: 320 16:48:39 -86.354980 0.152581 BFGS: 321 16:48:39 -86.363024 0.151552 BFGS: 322 16:48:39 -86.371012 0.150499 BFGS: 323 16:48:39 -86.378942 0.149422 BFGS: 324 16:48:39 -86.386812 0.148323 BFGS: 325 16:48:39 -86.394622 0.147200 BFGS: 326 16:48:39 -86.402371 0.146055 BFGS: 327 16:48:39 -86.410057 0.144889 BFGS: 328 16:48:39 -86.417679 0.143703 BFGS: 329 16:48:39 -86.425236 0.142494 BFGS: 330 16:48:39 -86.432728 0.141265 BFGS: 331 16:48:39 -86.440152 0.140018 BFGS: 332 16:48:39 -86.447509 0.138749 BFGS: 333 16:48:39 -86.454797 0.137461 BFGS: 334 16:48:39 -86.462015 0.136154 BFGS: 335 16:48:39 -86.469162 0.134828 BFGS: 336 16:48:39 -86.476237 0.133483 BFGS: 337 16:48:39 -86.483239 0.132120 BFGS: 338 16:48:40 -86.490168 0.130740 BFGS: 339 16:48:40 -86.497022 0.129341 BFGS: 340 16:48:40 -86.503800 0.127926 BFGS: 341 16:48:40 -86.510503 0.126494 BFGS: 342 16:48:40 -86.517128 0.125045 BFGS: 343 16:48:40 -86.523675 0.123579 BFGS: 344 16:48:40 -86.530143 0.122097 BFGS: 345 16:48:40 -86.536532 0.120602 BFGS: 346 16:48:40 -86.542841 0.119089 BFGS: 347 16:48:40 -86.549068 0.117564 BFGS: 348 16:48:40 -86.555214 0.116022 BFGS: 349 16:48:40 -86.561277 0.114469 BFGS: 350 16:48:40 -86.567258 0.112902 BFGS: 351 16:48:40 -86.573155 0.111322 BFGS: 352 16:48:40 -86.578968 0.109731 BFGS: 353 16:48:40 -86.584697 0.108128 BFGS: 354 16:48:40 -86.590340 0.106517 BFGS: 355 16:48:40 -86.595899 0.104895 BFGS: 356 16:48:40 -86.601372 0.103265 BFGS: 357 16:48:40 -86.606760 0.101627 BFGS: 358 16:48:40 -86.612062 0.099983 BFGS: 359 16:48:40 -86.617278 0.098333 BFGS: 360 16:48:40 -86.622408 0.096679 BFGS: 361 16:48:40 -86.627453 0.095022 BFGS: 362 16:48:40 -86.632413 0.093364 BFGS: 363 16:48:40 -86.637289 0.091706 BFGS: 364 16:48:40 -86.642081 0.090050 BFGS: 365 16:48:40 -86.646789 0.088398 BFGS: 366 16:48:40 -86.651416 0.086752 BFGS: 367 16:48:40 -86.655963 0.085115 BFGS: 368 16:48:40 -86.660430 0.083489 BFGS: 369 16:48:40 -86.664821 0.081875 BFGS: 370 16:48:41 -86.669136 0.080279 BFGS: 371 16:48:41 -86.673380 0.078704 BFGS: 372 16:48:41 -86.677556 0.077152 BFGS: 373 16:48:41 -86.681667 0.075629 BFGS: 374 16:48:41 -86.685718 0.074137 BFGS: 375 16:48:41 -86.689715 0.072683 BFGS: 376 16:48:41 -86.693665 0.071270 BFGS: 377 16:48:41 -86.697574 0.069905 BFGS: 378 16:48:41 -86.701454 0.068592 BFGS: 379 16:48:41 -86.705315 0.067332 BFGS: 380 16:48:41 -86.709172 0.066123 BFGS: 381 16:48:41 -86.713053 0.064967 BFGS: 382 16:48:41 -86.717003 0.063746 BFGS: 383 16:48:41 -86.721068 0.062417 BFGS: 384 16:48:41 -86.725310 0.060924 BFGS: 385 16:48:41 -86.729808 0.059224 BFGS: 386 16:48:41 -86.734682 0.059252 BFGS: 387 16:48:41 -86.740106 0.063957 BFGS: 388 16:48:41 -86.746353 0.070689 BFGS: 389 16:48:41 -86.753850 0.080297 BFGS: 390 16:48:41 -86.763226 0.093704 BFGS: 391 16:48:41 -86.775220 0.111357 BFGS: 392 16:48:41 -86.790313 0.132366 BFGS: 393 16:48:41 -86.808145 0.154179 BFGS: 394 16:48:41 -86.827201 0.173454 BFGS: 395 16:48:41 -86.845249 0.187490 BFGS: 396 16:48:41 -86.862395 0.198518 BFGS: 397 16:48:41 -86.878066 0.206270 BFGS: 398 16:48:41 -86.892119 0.211423 BFGS: 399 16:48:42 -86.904792 0.214594 BFGS: 400 16:48:42 -86.916477 0.216449 BFGS: 401 16:48:42 -86.927557 0.217457 BFGS: 402 16:48:42 -86.938319 0.217957 BFGS: 403 16:48:42 -86.948950 0.218153 BFGS: 404 16:48:42 -86.959560 0.218160 BFGS: 405 16:48:42 -86.970208 0.218047 BFGS: 406 16:48:42 -86.980925 0.217852 BFGS: 407 16:48:42 -86.991720 0.217596 BFGS: 408 16:48:42 -87.002597 0.217287 BFGS: 409 16:48:42 -87.013550 0.216930 BFGS: 410 16:48:42 -87.024573 0.216524 BFGS: 411 16:48:42 -87.035659 0.216068 BFGS: 412 16:48:42 -87.046798 0.215562 BFGS: 413 16:48:42 -87.057983 0.215002 BFGS: 414 16:48:42 -87.069204 0.214389 BFGS: 415 16:48:42 -87.080455 0.213718 BFGS: 416 16:48:42 -87.091727 0.212989 BFGS: 417 16:48:42 -87.103015 0.212199 BFGS: 418 16:48:42 -87.114310 0.211347 BFGS: 419 16:48:42 -87.125608 0.210432 BFGS: 420 16:48:42 -87.136903 0.209457 BFGS: 421 16:48:42 -87.148188 0.208417 BFGS: 422 16:48:42 -87.159459 0.207313 BFGS: 423 16:48:42 -87.170710 0.206144 BFGS: 424 16:48:42 -87.181938 0.204914 BFGS: 425 16:48:42 -87.193136 0.203619 BFGS: 426 16:48:42 -87.204302 0.202263 BFGS: 427 16:48:43 -87.215430 0.200846 BFGS: 428 16:48:43 -87.226516 0.199367 BFGS: 429 16:48:43 -87.237557 0.197830 BFGS: 430 16:48:43 -87.248547 0.196234 BFGS: 431 16:48:43 -87.259484 0.194577 BFGS: 432 16:48:43 -87.270363 0.192864 BFGS: 433 16:48:43 -87.281180 0.191097 BFGS: 434 16:48:43 -87.291931 0.189275 BFGS: 435 16:48:43 -87.302613 0.187397 BFGS: 436 16:48:43 -87.313222 0.185467 BFGS: 437 16:48:43 -87.323755 0.183487 BFGS: 438 16:48:43 -87.334206 0.181456 BFGS: 439 16:48:43 -87.344574 0.179373 BFGS: 440 16:48:43 -87.354854 0.177244 BFGS: 441 16:48:43 -87.365042 0.175068 BFGS: 442 16:48:43 -87.375136 0.172845 BFGS: 443 16:48:43 -87.385132 0.170579 BFGS: 444 16:48:43 -87.395025 0.168270 BFGS: 445 16:48:43 -87.404814 0.165917 BFGS: 446 16:48:43 -87.414494 0.163523 BFGS: 447 16:48:43 -87.424063 0.161086 BFGS: 448 16:48:43 -87.433516 0.158615 BFGS: 449 16:48:43 -87.442852 0.156103 BFGS: 450 16:48:43 -87.452066 0.153557 BFGS: 451 16:48:43 -87.461156 0.150972 BFGS: 452 16:48:44 -87.470118 0.148359 BFGS: 453 16:48:44 -87.478950 0.145710 BFGS: 454 16:48:44 -87.487650 0.143029 BFGS: 455 16:48:44 -87.496214 0.140323 BFGS: 456 16:48:44 -87.504639 0.137586 BFGS: 457 16:48:44 -87.512923 0.134823 BFGS: 458 16:48:44 -87.521064 0.132040 BFGS: 459 16:48:44 -87.529059 0.129233 BFGS: 460 16:48:44 -87.536905 0.126405 BFGS: 461 16:48:44 -87.544602 0.123558 BFGS: 462 16:48:44 -87.552146 0.120971 BFGS: 463 16:48:44 -87.559536 0.118556 BFGS: 464 16:48:44 -87.566770 0.116095 BFGS: 465 16:48:44 -87.573847 0.113600 BFGS: 466 16:48:44 -87.580765 0.111059 BFGS: 467 16:48:44 -87.587523 0.108493 BFGS: 468 16:48:44 -87.594120 0.105892 BFGS: 469 16:48:44 -87.600555 0.103264 BFGS: 470 16:48:44 -87.606828 0.100605 BFGS: 471 16:48:44 -87.612938 0.097935 BFGS: 472 16:48:44 -87.618886 0.095231 BFGS: 473 16:48:44 -87.624671 0.092523 BFGS: 474 16:48:44 -87.630295 0.089795 BFGS: 475 16:48:44 -87.635757 0.087064 BFGS: 476 16:48:44 -87.641059 0.084323 BFGS: 477 16:48:44 -87.646203 0.081587 BFGS: 478 16:48:44 -87.651191 0.078849 BFGS: 479 16:48:44 -87.656023 0.076123 BFGS: 480 16:48:44 -87.660704 0.073408 BFGS: 481 16:48:45 -87.665236 0.070712 BFGS: 482 16:48:45 -87.669622 0.068031 BFGS: 483 16:48:45 -87.673866 0.065381 BFGS: 484 16:48:45 -87.677972 0.062765 BFGS: 485 16:48:45 -87.681944 0.060186 BFGS: 486 16:48:45 -87.685789 0.057640 BFGS: 487 16:48:45 -87.689509 0.055156 BFGS: 488 16:48:45 -87.693113 0.052701 BFGS: 489 16:48:45 -87.696605 0.050322 BFGS: 490 16:48:45 -87.699992 0.047980 BFGS: 491 16:48:45 -87.703282 0.045732 BFGS: 492 16:48:45 -87.706480 0.043720 BFGS: 493 16:48:45 -87.709595 0.042070 BFGS: 494 16:48:45 -87.712635 0.040496 BFGS: 495 16:48:45 -87.715607 0.039035 BFGS: 496 16:48:45 -87.718521 0.037653 BFGS: 497 16:48:45 -87.721383 0.036386 BFGS: 498 16:48:45 -87.724205 0.035192 BFGS: 499 16:48:45 -87.726992 0.034118 BFGS: 500 16:48:45 -87.729756 0.033111 BFGS: 501 16:48:45 -87.732504 0.032225 BFGS: 502 16:48:45 -87.735246 0.031396 BFGS: 503 16:48:45 -87.737990 0.030664 BFGS: 504 16:48:45 -87.740747 0.029989 BFGS: 505 16:48:45 -87.743525 0.029445 BFGS: 506 16:48:45 -87.746337 0.028965 BFGS: 507 16:48:45 -87.749188 0.028636 BFGS: 508 16:48:45 -87.752091 0.028687 BFGS: 509 16:48:45 -87.755052 0.029853 BFGS: 510 16:48:46 -87.758079 0.031087 BFGS: 511 16:48:46 -87.761181 0.032301 BFGS: 512 16:48:46 -87.764365 0.033586 BFGS: 513 16:48:46 -87.767638 0.034838 BFGS: 514 16:48:46 -87.771007 0.036169 BFGS: 515 16:48:46 -87.774478 0.037454 BFGS: 516 16:48:46 -87.778057 0.038831 BFGS: 517 16:48:46 -87.781750 0.040138 BFGS: 518 16:48:46 -87.785563 0.041558 BFGS: 519 16:48:46 -87.789499 0.042875 BFGS: 520 16:48:46 -87.793564 0.044342 BFGS: 521 16:48:46 -87.797761 0.045653 BFGS: 522 16:48:46 -87.802092 0.047165 BFGS: 523 16:48:46 -87.806565 0.048444 BFGS: 524 16:48:46 -87.811174 0.050031 BFGS: 525 16:48:46 -87.815932 0.051187 BFGS: 526 16:48:46 -87.820821 0.053020 BFGS: 527 16:48:46 -87.825841 0.052800 BFGS: 528 16:48:46 -87.830891 0.053324 BFGS: 529 16:48:46 -87.836383 0.055373 BFGS: 530 16:48:46 -87.841895 0.057715 BFGS: 531 16:48:46 -87.847229 0.057244 BFGS: 532 16:48:46 -87.852753 0.058188 BFGS: 533 16:48:46 -87.857406 0.063076 BFGS: 534 16:48:46 -87.864147 0.060286 BFGS: 535 16:48:46 -87.870734 0.061811 BFGS: 536 16:48:46 -87.877435 0.063666 BFGS: 537 16:48:46 -87.881823 0.069230 BFGS: 538 16:48:46 -87.890431 0.067766 BFGS: 539 16:48:47 -87.897824 0.067295 BFGS: 540 16:48:47 -87.904965 0.067104 BFGS: 541 16:48:47 -87.912038 0.067089 BFGS: 542 16:48:47 -87.919095 0.067191 BFGS: 543 16:48:47 -87.926153 0.067375 BFGS: 544 16:48:47 -87.933217 0.067616 BFGS: 545 16:48:47 -87.940287 0.067889 BFGS: 546 16:48:47 -87.947363 0.068172 BFGS: 547 16:48:47 -87.954442 0.068452 BFGS: 548 16:48:47 -87.961521 0.071298 BFGS: 549 16:48:47 -87.968596 0.075238 BFGS: 550 16:48:47 -87.975661 0.079149 BFGS: 551 16:48:47 -87.982712 0.083020 BFGS: 552 16:48:47 -87.989742 0.086837 BFGS: 553 16:48:47 -87.996746 0.090587 BFGS: 554 16:48:47 -88.003718 0.094269 BFGS: 555 16:48:47 -88.010650 0.097867 BFGS: 556 16:48:47 -88.017535 0.101373 BFGS: 557 16:48:47 -88.024368 0.104778 BFGS: 558 16:48:47 -88.031141 0.108071 BFGS: 559 16:48:47 -88.037846 0.111247 BFGS: 560 16:48:47 -88.044476 0.114294 BFGS: 561 16:48:47 -88.051024 0.117209 BFGS: 562 16:48:47 -88.057483 0.119980 BFGS: 563 16:48:47 -88.063844 0.122591 BFGS: 564 16:48:47 -88.070102 0.125040 BFGS: 565 16:48:47 -88.076247 0.127317 BFGS: 566 16:48:48 -88.082273 0.129415 BFGS: 567 16:48:48 -88.088172 0.131314 BFGS: 568 16:48:48 -88.093937 0.133008 BFGS: 569 16:48:48 -88.099560 0.134483 BFGS: 570 16:48:48 -88.105034 0.135729 BFGS: 571 16:48:48 -88.110353 0.136730 BFGS: 572 16:48:48 -88.115508 0.137472 BFGS: 573 16:48:48 -88.120493 0.137933 BFGS: 574 16:48:48 -88.125301 0.138097 BFGS: 575 16:48:48 -88.129925 0.137942 BFGS: 576 16:48:48 -88.134360 0.137445 BFGS: 577 16:48:48 -88.138598 0.136578 BFGS: 578 16:48:48 -88.142634 0.135304 BFGS: 579 16:48:48 -88.146463 0.133588 BFGS: 580 16:48:48 -88.150079 0.131379 BFGS: 581 16:48:48 -88.153480 0.128622 BFGS: 582 16:48:48 -88.156661 0.125236 BFGS: 583 16:48:48 -88.159621 0.121131 BFGS: 584 16:48:48 -88.162362 0.116170 BFGS: 585 16:48:48 -88.164887 0.110166 BFGS: 586 16:48:48 -88.167207 0.102829 BFGS: 587 16:48:48 -88.169345 0.093678 BFGS: 588 16:48:48 -88.171346 0.081775 BFGS: 589 16:48:48 -88.173321 0.064790 BFGS: 590 16:48:48 -88.175296 0.040456 BFGS: 591 16:48:48 -88.177039 0.020597 BFGS: 592 16:48:48 -88.178738 0.011147 BFGS: 593 16:48:48 -88.179539 0.011606 BFGS: 594 16:48:48 -88.179859 0.008924 BFGS: 595 16:48:49 -88.179880 0.006928 BFGS: 596 16:48:49 -88.179889 0.005159 BFGS: 597 16:48:49 -88.179899 0.003176 BFGS: 598 16:48:49 -88.179908 0.003068 BFGS: 599 16:48:49 -88.179916 0.003169 BFGS: 600 16:48:49 -88.179923 0.002717 BFGS: 601 16:48:49 -88.179929 0.001657 BFGS: 602 16:48:49 -88.179933 0.000720 BFGS: 603 16:48:49 -88.179934 0.000225 BFGS: 604 16:48:49 -88.179934 0.000029 BFGS: 605 16:48:49 -88.179934 0.000015 BFGS: 606 16:48:49 -88.179934 0.000008 BFGS: 607 16:48:49 -88.179934 0.000002 BFGS: 608 16:48:49 -88.179934 0.000001 BFGS: 609 16:48:49 -88.179934 0.000000 BFGS: 610 16:48:49 -88.179934 0.000000 BFGS: 611 16:48:49 -88.179934 0.000000 Minimization converged after 611 steps. Maximum force component: 9.108794664005947e-09 eV/Angstrom Maximum stress component: 5.562391606889491e-10 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 1.64346022e-31] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 1.92079413e-31] [1.00000000e+00 5.00000000e-01 1.61264534e-31] [5.00000000e-01 5.00000000e-01 1.61949309e-31] [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] [8.25076228e-01 1.74923772e-01 2.66776179e-01] [8.25076228e-01 6.50152456e-01 2.66776179e-01] [3.49847544e-01 1.74923772e-01 2.66776179e-01] [1.74923772e-01 8.25076228e-01 7.33223821e-01] [6.50152456e-01 8.25076228e-01 7.33223821e-01] [1.74923772e-01 3.49847544e-01 7.33223821e-01] [4.91742895e-01 5.08257105e-01 6.00109512e-01] [4.91742895e-01 9.83485789e-01 6.00109512e-01] [1.65142106e-02 5.08257105e-01 6.00109512e-01] [8.41590439e-01 1.58409561e-01 6.65571547e-02] [3.16819123e-01 1.58409561e-01 6.65571547e-02] [8.41590439e-01 6.83180877e-01 6.65571547e-02] [1.58409561e-01 8.41590439e-01 9.33442845e-01] [1.58409561e-01 3.16819123e-01 9.33442845e-01] [6.83180877e-01 8.41590439e-01 9.33442845e-01] [5.08257105e-01 4.91742895e-01 3.99890488e-01] [9.83485789e-01 4.91742895e-01 3.99890488e-01] [5.08257105e-01 1.65142106e-02 3.99890488e-01] [2.34525192e-01 7.65474808e-01 4.92067228e-01] [2.34525192e-01 4.69050385e-01 4.92067228e-01] [5.30949615e-01 7.65474808e-01 4.92067228e-01] [7.65474808e-01 2.34525192e-01 5.07932772e-01] [4.69050385e-01 2.34525192e-01 5.07932772e-01] [7.65474808e-01 5.30949615e-01 5.07932772e-01] [9.01191859e-01 9.88081410e-02 8.25400561e-01] [9.01191859e-01 8.02383718e-01 8.25400561e-01] [1.97616282e-01 9.88081410e-02 8.25400561e-01] [4.32141474e-01 5.67858526e-01 8.41266105e-01] [1.35717051e-01 5.67858526e-01 8.41266105e-01] [4.32141474e-01 8.64282949e-01 8.41266105e-01] [5.67858526e-01 4.32141474e-01 1.58733895e-01] [5.67858526e-01 1.35717051e-01 1.58733895e-01] [8.64282949e-01 4.32141474e-01 1.58733895e-01] [9.88081410e-02 9.01191859e-01 1.74599439e-01] [8.02383718e-01 9.01191859e-01 1.74599439e-01] [9.88081410e-02 1.97616282e-01 1.74599439e-01] [8.99456386e-01 1.00543614e-01 4.22772503e-01] [8.99456386e-01 7.98912771e-01 4.22772503e-01] [2.01087229e-01 1.00543614e-01 4.22772503e-01] [1.00543614e-01 8.99456386e-01 5.77227497e-01] [7.98912771e-01 8.99456386e-01 5.77227497e-01] [1.00543614e-01 2.01087229e-01 5.77227497e-01] [5.66123052e-01 4.33876948e-01 7.56105836e-01] [5.66123052e-01 1.32246105e-01 7.56105836e-01] [8.67753895e-01 4.33876948e-01 7.56105836e-01] [7.67210281e-01 2.32789719e-01 9.10560831e-01] [4.65579438e-01 2.32789719e-01 9.10560831e-01] [7.67210281e-01 5.34420562e-01 9.10560831e-01] [2.32789719e-01 7.67210281e-01 8.94391694e-02] [2.32789719e-01 4.65579438e-01 8.94391694e-02] [5.34420562e-01 7.67210281e-01 8.94391694e-02] [4.33876948e-01 5.66123052e-01 2.43894164e-01] [1.32246105e-01 5.66123052e-01 2.43894164e-01] [4.33876948e-01 8.67753895e-01 2.43894164e-01]] cellpar = Cell([[8.603439884174785, 8.352830204303916e-17, -3.4245978972314757e-31], [-4.301719942087392, 7.450797499627616, -6.659800054863273e-31], [-7.514805543775341e-31, -1.3651358713636488e-30, 14.023330348424874]]) forces = [[ 1.31736362e-61 2.39311626e-61 -2.45832379e-30] [ 6.58681812e-61 1.19655813e-60 -1.22916190e-29] [ 1.31736362e-61 2.39311626e-61 -2.45832379e-30] [ 2.21517442e-30 6.53071429e-31 -1.61557445e-61] [-1.88525483e-30 -1.30614286e-30 -1.84374285e-30] [ 3.01640772e-30 6.53071429e-31 -2.96487294e-31] [ 3.01640772e-30 1.95921429e-30 -3.40215449e-61] [ 5.65576448e-31 2.61228572e-30 -1.84374285e-30] [-3.77050965e-31 -2.61228572e-30 -2.16063615e-30] [ 2.63935676e-30 6.53071429e-31 -1.78442017e-61] [-1.88525483e-30 -1.30614286e-30 -1.84374285e-30] [ 2.63935676e-30 6.53071429e-31 -1.78442017e-61] [-8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 5.96251931e-28 -9.50170086e-10 -7.79061691e-09] [ 8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 8.22871432e-10 -4.75085043e-10 7.79061691e-09] [-8.22871432e-10 -4.75085043e-10 7.79061691e-09] [ 1.10600602e-25 9.50170086e-10 7.79061691e-09] [-8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 1.03993829e-25 -9.50170086e-10 -7.79061691e-09] [ 8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 8.22871432e-10 -4.75085043e-10 7.79061691e-09] [-8.22871432e-10 -4.75085043e-10 7.79061691e-09] [-5.96251931e-28 9.50170086e-10 7.79061691e-09] [-8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 5.96251931e-28 -9.50170086e-10 -7.79061691e-09] [ 8.22871432e-10 4.75085043e-10 -7.79061691e-09] [ 8.22871432e-10 -4.75085043e-10 7.79061691e-09] [-8.22871432e-10 -4.75085043e-10 7.79061691e-09] [-5.96251931e-28 9.50170086e-10 7.79061691e-09] [ 2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [ 1.51792307e-25 2.56870440e-09 -1.72495223e-09] [-2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [-2.22456326e-09 1.28435220e-09 1.72495223e-09] [ 2.22456326e-09 1.28435220e-09 1.72495223e-09] [ 7.53381083e-25 -2.56870440e-09 1.72495223e-09] [ 2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [-5.15388819e-25 2.56870440e-09 -1.72495223e-09] [-2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [-2.22456326e-09 1.28435220e-09 1.72495223e-09] [ 2.22456326e-09 1.28435220e-09 1.72495223e-09] [-3.58587460e-25 -2.56870440e-09 1.72495223e-09] [ 2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [-2.77396555e-25 2.56870440e-09 -1.72495223e-09] [-2.22456326e-09 -1.28435220e-09 -1.72495223e-09] [-2.22456326e-09 1.28435220e-09 1.72495223e-09] [ 2.22456326e-09 1.28435220e-09 1.72495223e-09] [-1.51792307e-25 -2.56870440e-09 1.72495223e-09] [ 5.94672293e-09 -3.43334209e-09 9.10879466e-09] [ 3.26127083e-25 6.86668417e-09 9.10879466e-09] [-5.94672293e-09 -3.43334209e-09 9.10879466e-09] [-5.94672293e-09 3.43334209e-09 -9.10879466e-09] [ 5.94672293e-09 3.43334209e-09 -9.10879466e-09] [ 5.63447751e-25 -6.86668417e-09 -9.10879466e-09] [ 5.94672293e-09 -3.43334209e-09 9.10879466e-09] [ 3.26127083e-25 6.86668417e-09 9.10879466e-09] [-5.94672293e-09 -3.43334209e-09 9.10879466e-09] [-5.94672293e-09 3.43334209e-09 -9.10879466e-09] [ 5.94672293e-09 3.43334209e-09 -9.10879466e-09] [-2.04288253e-24 -6.86668417e-09 -9.10879466e-09] [ 5.94672293e-09 -3.43334209e-09 9.10879466e-09] [ 3.88521305e-25 6.86668417e-09 9.10879466e-09] [-5.94672293e-09 -3.43334209e-09 9.10879466e-09] [-5.94672293e-09 3.43334209e-09 -9.10879466e-09] [ 5.94672293e-09 3.43334209e-09 -9.10879466e-09] [-2.04288253e-24 -6.86668417e-09 -9.10879466e-09]] stress = [4.14988986e-10 4.14988986e-10 5.56239161e-10 1.09954732e-28 5.71341549e-28 3.37310342e-26] energy per atom = -1.3360596056790246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0