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 15:52:23 -38.231914 3.1205 BFGS: 1 15:52:24 -39.321163 3.1385 BFGS: 2 15:52:24 -40.663248 3.1403 BFGS: 3 15:52:24 -42.171646 3.1201 BFGS: 4 15:52:25 -43.898989 3.0735 BFGS: 5 15:52:25 -45.902153 2.9947 BFGS: 6 15:52:25 -48.227607 2.8766 BFGS: 7 15:52:25 -50.877326 2.7117 BFGS: 8 15:52:25 -53.460345 2.5136 BFGS: 9 15:52:25 -55.811614 2.2816 BFGS: 10 15:52:25 -57.860551 2.0178 BFGS: 11 15:52:25 -59.596850 1.7288 BFGS: 12 15:52:26 -61.023125 1.4231 BFGS: 13 15:52:26 -62.134948 1.1103 BFGS: 14 15:52:26 -62.921355 0.8017 BFGS: 15 15:52:26 -63.384073 0.5117 BFGS: 16 15:52:26 -63.572772 0.3442 BFGS: 17 15:52:26 -63.624277 0.2913 BFGS: 18 15:52:26 -63.718660 0.2553 BFGS: 19 15:52:26 -63.798851 0.2674 BFGS: 20 15:52:26 -63.859075 0.2714 BFGS: 21 15:52:27 -63.913938 0.3625 BFGS: 22 15:52:27 -64.004205 0.4779 BFGS: 23 15:52:27 -64.101136 0.5616 BFGS: 24 15:52:27 -64.208154 0.6305 BFGS: 25 15:52:27 -64.324141 0.6909 BFGS: 26 15:52:27 -64.448307 0.7444 BFGS: 27 15:52:27 -64.580373 0.7905 BFGS: 28 15:52:27 -64.720599 0.8279 BFGS: 29 15:52:27 -64.870402 0.8569 BFGS: 30 15:52:28 -65.030582 0.8807 BFGS: 31 15:52:28 -65.199074 0.9048 BFGS: 32 15:52:28 -65.373385 0.9303 BFGS: 33 15:52:28 -65.588726 0.9554 BFGS: 34 15:52:28 -65.824584 0.9716 BFGS: 35 15:52:28 -66.054049 0.9706 BFGS: 36 15:52:28 -66.292118 0.9837 BFGS: 37 15:52:28 -66.544761 0.9833 BFGS: 38 15:52:29 -66.867616 0.9094 BFGS: 39 15:52:29 -67.318966 0.6866 BFGS: 40 15:52:29 -67.733891 0.5213 BFGS: 41 15:52:29 -67.904298 0.4315 BFGS: 42 15:52:29 -67.982155 0.5428 BFGS: 43 15:52:29 -68.007522 0.5952 BFGS: 44 15:52:29 -68.042861 0.6423 BFGS: 45 15:52:29 -68.101073 0.6844 BFGS: 46 15:52:30 -68.159599 0.7112 BFGS: 47 15:52:30 -68.218571 0.7401 BFGS: 48 15:52:30 -68.281982 0.7741 BFGS: 49 15:52:30 -68.353208 0.8140 BFGS: 50 15:52:30 -68.436167 0.8594 BFGS: 51 15:52:30 -68.535162 0.9099 BFGS: 52 15:52:30 -68.654932 0.9646 BFGS: 53 15:52:30 -68.800178 1.0228 BFGS: 54 15:52:30 -68.974831 1.0835 BFGS: 55 15:52:30 -69.181221 1.1458 BFGS: 56 15:52:30 -69.419308 1.2083 BFGS: 57 15:52:30 -69.686186 1.2694 BFGS: 58 15:52:31 -69.976017 1.3275 BFGS: 59 15:52:31 -70.280506 1.3810 BFGS: 60 15:52:31 -70.589857 1.4284 BFGS: 61 15:52:31 -70.894383 1.4684 BFGS: 62 15:52:31 -71.188246 1.5001 BFGS: 63 15:52:31 -71.466498 1.5229 BFGS: 64 15:52:31 -71.726567 1.5372 BFGS: 65 15:52:31 -71.967633 1.5437 BFGS: 66 15:52:31 -72.190189 1.5434 BFGS: 67 15:52:31 -72.395497 1.5372 BFGS: 68 15:52:31 -72.585162 1.5262 BFGS: 69 15:52:31 -72.760852 1.5111 BFGS: 70 15:52:32 -72.924131 1.4926 BFGS: 71 15:52:32 -73.076383 1.4713 BFGS: 72 15:52:32 -73.218783 1.4475 BFGS: 73 15:52:32 -73.352300 1.4216 BFGS: 74 15:52:32 -73.477708 1.3937 BFGS: 75 15:52:32 -73.595603 1.3639 BFGS: 76 15:52:32 -73.706422 1.3325 BFGS: 77 15:52:32 -73.810454 1.2996 BFGS: 78 15:52:32 -73.907862 1.2651 BFGS: 79 15:52:32 -73.998696 1.2293 BFGS: 80 15:52:32 -74.082916 1.1923 BFGS: 81 15:52:32 -74.160415 1.1543 BFGS: 82 15:52:33 -74.231054 1.1155 BFGS: 83 15:52:33 -74.294708 1.0762 BFGS: 84 15:52:33 -74.351341 1.0368 BFGS: 85 15:52:33 -74.401104 0.9977 BFGS: 86 15:52:33 -74.444503 0.9595 BFGS: 87 15:52:33 -74.482638 0.9232 BFGS: 88 15:52:33 -74.517568 0.8900 BFGS: 89 15:52:33 -74.552644 0.8613 BFGS: 90 15:52:33 -74.592396 0.8389 BFGS: 91 15:52:33 -74.641677 0.8241 BFGS: 92 15:52:33 -74.696431 0.8193 BFGS: 93 15:52:33 -74.753555 0.8236 BFGS: 94 15:52:33 -74.812876 0.8361 BFGS: 95 15:52:33 -74.873625 0.8572 BFGS: 96 15:52:34 -74.934699 0.8888 BFGS: 97 15:52:34 -74.993875 0.9366 BFGS: 98 15:52:34 -75.033928 0.9879 BFGS: 99 15:52:34 -75.052188 1.0046 BFGS: 100 15:52:34 -75.066052 1.0010 BFGS: 101 15:52:34 -75.075616 0.9843 BFGS: 102 15:52:34 -75.083716 0.9607 BFGS: 103 15:52:34 -75.088677 0.9456 BFGS: 104 15:52:34 -75.091949 0.9322 BFGS: 105 15:52:34 -75.093352 0.9278 BFGS: 106 15:52:34 -75.095279 0.9183 BFGS: 107 15:52:34 -75.096431 0.9143 BFGS: 108 15:52:34 -75.102444 0.9007 BFGS: 109 15:52:34 -75.115519 0.8806 BFGS: 110 15:52:35 -75.142100 0.8552 BFGS: 111 15:52:35 -75.179676 0.8327 BFGS: 112 15:52:35 -75.227724 0.8132 BFGS: 113 15:52:35 -75.284491 0.8025 BFGS: 114 15:52:35 -75.348275 0.7942 BFGS: 115 15:52:35 -75.417713 0.7866 BFGS: 116 15:52:35 -75.491758 0.7873 BFGS: 117 15:52:35 -75.569614 0.8028 BFGS: 118 15:52:35 -75.650666 0.8163 BFGS: 119 15:52:35 -75.734434 0.8282 BFGS: 120 15:52:35 -75.820542 0.8385 BFGS: 121 15:52:36 -75.908676 0.8476 BFGS: 122 15:52:36 -75.998589 0.8554 BFGS: 123 15:52:36 -76.090070 0.8622 BFGS: 124 15:52:36 -76.182940 0.8681 BFGS: 125 15:52:36 -76.277051 0.8730 BFGS: 126 15:52:36 -76.372265 0.8772 BFGS: 127 15:52:36 -76.468466 0.8805 BFGS: 128 15:52:36 -76.565549 0.8831 BFGS: 129 15:52:36 -76.663416 0.8850 BFGS: 130 15:52:36 -76.761975 0.8863 BFGS: 131 15:52:36 -76.861144 0.8869 BFGS: 132 15:52:36 -76.960847 0.8869 BFGS: 133 15:52:36 -77.061002 0.8863 BFGS: 134 15:52:37 -77.161540 0.8852 BFGS: 135 15:52:37 -77.262392 0.8835 BFGS: 136 15:52:37 -77.363488 0.8813 BFGS: 137 15:52:37 -77.464765 0.8785 BFGS: 138 15:52:37 -77.566159 0.8753 BFGS: 139 15:52:37 -77.667605 0.8716 BFGS: 140 15:52:37 -77.769048 0.8674 BFGS: 141 15:52:37 -77.870420 0.8628 BFGS: 142 15:52:37 -77.971669 0.8576 BFGS: 143 15:52:37 -78.072732 0.8521 BFGS: 144 15:52:38 -78.173558 0.8461 BFGS: 145 15:52:38 -78.274085 0.8397 BFGS: 146 15:52:38 -78.374262 0.8329 BFGS: 147 15:52:38 -78.474030 0.8257 BFGS: 148 15:52:38 -78.573339 0.8181 BFGS: 149 15:52:38 -78.672130 0.8101 BFGS: 150 15:52:38 -78.770353 0.8018 BFGS: 151 15:52:38 -78.867957 0.7931 BFGS: 152 15:52:38 -78.964886 0.7840 BFGS: 153 15:52:38 -79.061094 0.7746 BFGS: 154 15:52:38 -79.156527 0.7649 BFGS: 155 15:52:38 -79.251138 0.7549 BFGS: 156 15:52:39 -79.344887 0.7447 BFGS: 157 15:52:39 -79.437721 0.7342 BFGS: 158 15:52:39 -79.529604 0.7235 BFGS: 159 15:52:39 -79.620497 0.7126 BFGS: 160 15:52:39 -79.710362 0.7016 BFGS: 161 15:52:39 -79.799171 0.6905 BFGS: 162 15:52:39 -79.886897 0.6792 BFGS: 163 15:52:39 -79.973521 0.6680 BFGS: 164 15:52:39 -80.059024 0.6567 BFGS: 165 15:52:39 -80.143400 0.6455 BFGS: 166 15:52:39 -80.226643 0.6344 BFGS: 167 15:52:39 -80.308757 0.6234 BFGS: 168 15:52:39 -80.389751 0.6126 BFGS: 169 15:52:39 -80.469642 0.6020 BFGS: 170 15:52:39 -80.548452 0.5916 BFGS: 171 15:52:39 -80.626214 0.5816 BFGS: 172 15:52:39 -80.702958 0.5718 BFGS: 173 15:52:40 -80.778729 0.5624 BFGS: 174 15:52:40 -80.853574 0.5533 BFGS: 175 15:52:40 -80.927540 0.5447 BFGS: 176 15:52:40 -81.000684 0.5364 BFGS: 177 15:52:40 -81.073062 0.5286 BFGS: 178 15:52:40 -81.144735 0.5212 BFGS: 179 15:52:40 -81.215760 0.5143 BFGS: 180 15:52:40 -81.286202 0.5077 BFGS: 181 15:52:40 -81.356119 0.5016 BFGS: 182 15:52:40 -81.425572 0.4959 BFGS: 183 15:52:40 -81.494618 0.4906 BFGS: 184 15:52:40 -81.563310 0.4856 BFGS: 185 15:52:40 -81.631703 0.4811 BFGS: 186 15:52:40 -81.699842 0.4768 BFGS: 187 15:52:40 -81.767774 0.4729 BFGS: 188 15:52:40 -81.835536 0.4692 BFGS: 189 15:52:41 -81.903166 0.4658 BFGS: 190 15:52:41 -81.970690 0.4626 BFGS: 191 15:52:41 -82.038138 0.4595 BFGS: 192 15:52:41 -82.105525 0.4567 BFGS: 193 15:52:41 -82.172870 0.4539 BFGS: 194 15:52:41 -82.240178 0.4512 BFGS: 195 15:52:41 -82.307459 0.4486 BFGS: 196 15:52:41 -82.374706 0.4460 BFGS: 197 15:52:41 -82.441920 0.4433 BFGS: 198 15:52:41 -82.509084 0.4406 BFGS: 199 15:52:42 -82.576189 0.4378 BFGS: 200 15:52:42 -82.643208 0.4349 BFGS: 201 15:52:42 -82.710123 0.4318 BFGS: 202 15:52:42 -82.776896 0.4285 BFGS: 203 15:52:42 -82.843502 0.4249 BFGS: 204 15:52:42 -82.909894 0.4211 BFGS: 205 15:52:42 -82.976037 0.4170 BFGS: 206 15:52:42 -83.041876 0.4126 BFGS: 207 15:52:42 -83.107366 0.4078 BFGS: 208 15:52:42 -83.172445 0.4026 BFGS: 209 15:52:42 -83.237059 0.3969 BFGS: 210 15:52:42 -83.301135 0.3908 BFGS: 211 15:52:43 -83.364615 0.3842 BFGS: 212 15:52:43 -83.427417 0.3771 BFGS: 213 15:52:43 -83.489473 0.3694 BFGS: 214 15:52:43 -83.550692 0.3612 BFGS: 215 15:52:43 -83.611001 0.3523 BFGS: 216 15:52:43 -83.670302 0.3428 BFGS: 217 15:52:43 -83.728516 0.3327 BFGS: 218 15:52:43 -83.785539 0.3218 BFGS: 219 15:52:43 -83.841295 0.3104 BFGS: 220 15:52:43 -83.895679 0.2983 BFGS: 221 15:52:43 -83.948632 0.2856 BFGS: 222 15:52:44 -84.000061 0.2724 BFGS: 223 15:52:44 -84.049942 0.2588 BFGS: 224 15:52:44 -84.098242 0.2448 BFGS: 225 15:52:44 -84.145006 0.2307 BFGS: 226 15:52:44 -84.190326 0.2166 BFGS: 227 15:52:44 -84.234416 0.2030 BFGS: 228 15:52:44 -84.277616 0.1902 BFGS: 229 15:52:44 -84.320483 0.1788 BFGS: 230 15:52:44 -84.363814 0.1775 BFGS: 231 15:52:44 -84.408529 0.1799 BFGS: 232 15:52:44 -84.461744 0.1845 BFGS: 233 15:52:45 -84.529077 0.1897 BFGS: 234 15:52:45 -84.613885 0.1927 BFGS: 235 15:52:45 -84.720063 0.1890 BFGS: 236 15:52:45 -84.845774 0.1840 BFGS: 237 15:52:45 -84.983673 0.2232 BFGS: 238 15:52:45 -85.125428 0.2598 BFGS: 239 15:52:45 -85.263933 0.2907 BFGS: 240 15:52:45 -85.391769 0.3129 BFGS: 241 15:52:45 -85.508475 0.3326 BFGS: 242 15:52:45 -85.612013 0.3473 BFGS: 243 15:52:45 -85.700875 0.3511 BFGS: 244 15:52:45 -85.773332 0.3449 BFGS: 245 15:52:46 -85.828740 0.3279 BFGS: 246 15:52:46 -85.862786 0.3057 BFGS: 247 15:52:46 -85.882152 0.2791 BFGS: 248 15:52:46 -85.892953 0.2519 BFGS: 249 15:52:46 -85.898960 0.2214 BFGS: 250 15:52:46 -85.902260 0.2088 BFGS: 251 15:52:46 -85.904303 0.1953 BFGS: 252 15:52:46 -85.905019 0.2046 BFGS: 253 15:52:46 -85.905420 0.2089 BFGS: 254 15:52:46 -85.906308 0.2171 BFGS: 255 15:52:46 -85.906996 0.2211 BFGS: 256 15:52:46 -85.907433 0.2207 BFGS: 257 15:52:47 -85.907572 0.2186 BFGS: 258 15:52:47 -85.907636 0.2166 BFGS: 259 15:52:47 -85.907660 0.2155 BFGS: 260 15:52:47 -85.907668 0.2144 BFGS: 261 15:52:47 -85.907669 0.2144 BFGS: 262 15:52:47 -85.907686 0.2137 BFGS: 263 15:52:47 -85.907710 0.2132 BFGS: 264 15:52:47 -85.907794 0.2120 BFGS: 265 15:52:47 -85.907993 0.2104 BFGS: 266 15:52:47 -85.908534 0.2076 BFGS: 267 15:52:48 -85.909932 0.2031 BFGS: 268 15:52:48 -85.913608 0.1956 BFGS: 269 15:52:48 -85.919353 0.1890 BFGS: 270 15:52:48 -85.925729 0.1843 BFGS: 271 15:52:48 -85.932657 0.1808 BFGS: 272 15:52:48 -85.939998 0.1779 BFGS: 273 15:52:48 -85.947648 0.1754 BFGS: 274 15:52:48 -85.955538 0.1732 BFGS: 275 15:52:48 -85.963618 0.1712 BFGS: 276 15:52:48 -85.971852 0.1693 BFGS: 277 15:52:49 -85.980213 0.1676 BFGS: 278 15:52:49 -85.988680 0.1659 BFGS: 279 15:52:49 -85.997238 0.1644 BFGS: 280 15:52:49 -86.005873 0.1628 BFGS: 281 15:52:49 -86.014574 0.1614 BFGS: 282 15:52:49 -86.023331 0.1600 BFGS: 283 15:52:49 -86.032137 0.1614 BFGS: 284 15:52:49 -86.040984 0.1626 BFGS: 285 15:52:49 -86.049867 0.1636 BFGS: 286 15:52:50 -86.058779 0.1645 BFGS: 287 15:52:50 -86.067715 0.1652 BFGS: 288 15:52:50 -86.076670 0.1659 BFGS: 289 15:52:50 -86.085640 0.1664 BFGS: 290 15:52:50 -86.094620 0.1669 BFGS: 291 15:52:50 -86.103608 0.1672 BFGS: 292 15:52:50 -86.112598 0.1674 BFGS: 293 15:52:50 -86.121588 0.1676 BFGS: 294 15:52:50 -86.130574 0.1677 BFGS: 295 15:52:50 -86.139553 0.1677 BFGS: 296 15:52:50 -86.148523 0.1677 BFGS: 297 15:52:50 -86.157479 0.1675 BFGS: 298 15:52:51 -86.166420 0.1674 BFGS: 299 15:52:51 -86.175344 0.1671 BFGS: 300 15:52:51 -86.184247 0.1668 BFGS: 301 15:52:51 -86.193127 0.1665 BFGS: 302 15:52:51 -86.201983 0.1661 BFGS: 303 15:52:51 -86.210811 0.1656 BFGS: 304 15:52:51 -86.219610 0.1652 BFGS: 305 15:52:51 -86.228378 0.1646 BFGS: 306 15:52:51 -86.237112 0.1641 BFGS: 307 15:52:51 -86.245812 0.1635 BFGS: 308 15:52:51 -86.254475 0.1628 BFGS: 309 15:52:51 -86.263099 0.1621 BFGS: 310 15:52:51 -86.271683 0.1614 BFGS: 311 15:52:51 -86.280225 0.1607 BFGS: 312 15:52:51 -86.288724 0.1599 BFGS: 313 15:52:51 -86.297178 0.1591 BFGS: 314 15:52:51 -86.305586 0.1582 BFGS: 315 15:52:51 -86.313946 0.1573 BFGS: 316 15:52:52 -86.322256 0.1564 BFGS: 317 15:52:52 -86.330516 0.1555 BFGS: 318 15:52:52 -86.338724 0.1546 BFGS: 319 15:52:52 -86.346879 0.1536 BFGS: 320 15:52:52 -86.354980 0.1526 BFGS: 321 15:52:52 -86.363024 0.1516 BFGS: 322 15:52:52 -86.371012 0.1505 BFGS: 323 15:52:52 -86.378942 0.1494 BFGS: 324 15:52:52 -86.386812 0.1483 BFGS: 325 15:52:52 -86.394622 0.1472 BFGS: 326 15:52:52 -86.402371 0.1461 BFGS: 327 15:52:52 -86.410057 0.1449 BFGS: 328 15:52:52 -86.417679 0.1437 BFGS: 329 15:52:52 -86.425236 0.1425 BFGS: 330 15:52:52 -86.432728 0.1413 BFGS: 331 15:52:52 -86.440152 0.1400 BFGS: 332 15:52:52 -86.447509 0.1387 BFGS: 333 15:52:52 -86.454797 0.1375 BFGS: 334 15:52:52 -86.462015 0.1362 BFGS: 335 15:52:52 -86.469162 0.1348 BFGS: 336 15:52:52 -86.476237 0.1335 BFGS: 337 15:52:53 -86.483239 0.1321 BFGS: 338 15:52:53 -86.490168 0.1307 BFGS: 339 15:52:53 -86.497022 0.1293 BFGS: 340 15:52:53 -86.503800 0.1279 BFGS: 341 15:52:53 -86.510503 0.1265 BFGS: 342 15:52:53 -86.517128 0.1250 BFGS: 343 15:52:53 -86.523675 0.1236 BFGS: 344 15:52:53 -86.530143 0.1221 BFGS: 345 15:52:53 -86.536532 0.1206 BFGS: 346 15:52:53 -86.542841 0.1191 BFGS: 347 15:52:53 -86.549068 0.1176 BFGS: 348 15:52:53 -86.555214 0.1160 BFGS: 349 15:52:53 -86.561277 0.1145 BFGS: 350 15:52:53 -86.567258 0.1129 BFGS: 351 15:52:54 -86.573155 0.1113 BFGS: 352 15:52:54 -86.578968 0.1097 BFGS: 353 15:52:54 -86.584697 0.1081 BFGS: 354 15:52:54 -86.590340 0.1065 BFGS: 355 15:52:54 -86.595899 0.1049 BFGS: 356 15:52:54 -86.601372 0.1033 BFGS: 357 15:52:54 -86.606760 0.1016 BFGS: 358 15:52:54 -86.612062 0.1000 BFGS: 359 15:52:54 -86.617278 0.0983 BFGS: 360 15:52:54 -86.622408 0.0967 BFGS: 361 15:52:54 -86.627453 0.0950 BFGS: 362 15:52:54 -86.632413 0.0934 BFGS: 363 15:52:55 -86.637289 0.0917 BFGS: 364 15:52:55 -86.642081 0.0900 BFGS: 365 15:52:55 -86.646789 0.0884 BFGS: 366 15:52:55 -86.651416 0.0868 BFGS: 367 15:52:55 -86.655963 0.0851 BFGS: 368 15:52:55 -86.660430 0.0835 BFGS: 369 15:52:55 -86.664821 0.0819 BFGS: 370 15:52:55 -86.669136 0.0803 BFGS: 371 15:52:55 -86.673380 0.0787 BFGS: 372 15:52:55 -86.677556 0.0772 BFGS: 373 15:52:55 -86.681667 0.0756 BFGS: 374 15:52:55 -86.685718 0.0741 BFGS: 375 15:52:55 -86.689715 0.0727 BFGS: 376 15:52:55 -86.693665 0.0713 BFGS: 377 15:52:55 -86.697574 0.0699 BFGS: 378 15:52:55 -86.701454 0.0686 BFGS: 379 15:52:56 -86.705315 0.0673 BFGS: 380 15:52:56 -86.709172 0.0661 BFGS: 381 15:52:56 -86.713053 0.0650 BFGS: 382 15:52:56 -86.717003 0.0637 BFGS: 383 15:52:56 -86.721068 0.0624 BFGS: 384 15:52:56 -86.725310 0.0609 BFGS: 385 15:52:56 -86.729808 0.0592 BFGS: 386 15:52:56 -86.734682 0.0593 BFGS: 387 15:52:56 -86.740106 0.0640 BFGS: 388 15:52:56 -86.746353 0.0707 BFGS: 389 15:52:56 -86.753850 0.0803 BFGS: 390 15:52:57 -86.763226 0.0937 BFGS: 391 15:52:57 -86.775220 0.1114 BFGS: 392 15:52:57 -86.790313 0.1324 BFGS: 393 15:52:57 -86.808145 0.1542 BFGS: 394 15:52:57 -86.827201 0.1735 BFGS: 395 15:52:57 -86.845249 0.1875 BFGS: 396 15:52:58 -86.862395 0.1985 BFGS: 397 15:52:58 -86.878066 0.2063 BFGS: 398 15:52:58 -86.892119 0.2114 BFGS: 399 15:52:58 -86.904792 0.2146 BFGS: 400 15:52:58 -86.916477 0.2164 BFGS: 401 15:52:58 -86.927557 0.2175 BFGS: 402 15:52:58 -86.938319 0.2180 BFGS: 403 15:52:58 -86.948950 0.2182 BFGS: 404 15:52:58 -86.959560 0.2182 BFGS: 405 15:52:58 -86.970208 0.2180 BFGS: 406 15:52:58 -86.980925 0.2179 BFGS: 407 15:52:59 -86.991720 0.2176 BFGS: 408 15:52:59 -87.002597 0.2173 BFGS: 409 15:52:59 -87.013550 0.2169 BFGS: 410 15:52:59 -87.024573 0.2165 BFGS: 411 15:52:59 -87.035659 0.2161 BFGS: 412 15:52:59 -87.046798 0.2156 BFGS: 413 15:52:59 -87.057983 0.2150 BFGS: 414 15:52:59 -87.069204 0.2144 BFGS: 415 15:52:59 -87.080455 0.2137 BFGS: 416 15:52:59 -87.091727 0.2130 BFGS: 417 15:52:59 -87.103015 0.2122 BFGS: 418 15:52:59 -87.114310 0.2113 BFGS: 419 15:52:59 -87.125608 0.2104 BFGS: 420 15:52:59 -87.136903 0.2095 BFGS: 421 15:53:00 -87.148188 0.2084 BFGS: 422 15:53:00 -87.159459 0.2073 BFGS: 423 15:53:00 -87.170710 0.2061 BFGS: 424 15:53:00 -87.181938 0.2049 BFGS: 425 15:53:00 -87.193136 0.2036 BFGS: 426 15:53:00 -87.204302 0.2023 BFGS: 427 15:53:00 -87.215430 0.2008 BFGS: 428 15:53:00 -87.226516 0.1994 BFGS: 429 15:53:00 -87.237557 0.1978 BFGS: 430 15:53:00 -87.248547 0.1962 BFGS: 431 15:53:00 -87.259484 0.1946 BFGS: 432 15:53:00 -87.270363 0.1929 BFGS: 433 15:53:00 -87.281180 0.1911 BFGS: 434 15:53:00 -87.291931 0.1893 BFGS: 435 15:53:01 -87.302613 0.1874 BFGS: 436 15:53:01 -87.313222 0.1855 BFGS: 437 15:53:01 -87.323755 0.1835 BFGS: 438 15:53:01 -87.334206 0.1815 BFGS: 439 15:53:01 -87.344574 0.1794 BFGS: 440 15:53:01 -87.354854 0.1772 BFGS: 441 15:53:01 -87.365042 0.1751 BFGS: 442 15:53:01 -87.375136 0.1728 BFGS: 443 15:53:01 -87.385132 0.1706 BFGS: 444 15:53:01 -87.395025 0.1683 BFGS: 445 15:53:01 -87.404814 0.1659 BFGS: 446 15:53:01 -87.414494 0.1635 BFGS: 447 15:53:01 -87.424063 0.1611 BFGS: 448 15:53:01 -87.433516 0.1586 BFGS: 449 15:53:02 -87.442852 0.1561 BFGS: 450 15:53:02 -87.452066 0.1536 BFGS: 451 15:53:02 -87.461156 0.1510 BFGS: 452 15:53:02 -87.470118 0.1484 BFGS: 453 15:53:02 -87.478950 0.1457 BFGS: 454 15:53:02 -87.487650 0.1430 BFGS: 455 15:53:02 -87.496214 0.1403 BFGS: 456 15:53:02 -87.504639 0.1376 BFGS: 457 15:53:02 -87.512923 0.1348 BFGS: 458 15:53:02 -87.521064 0.1320 BFGS: 459 15:53:02 -87.529059 0.1292 BFGS: 460 15:53:02 -87.536905 0.1264 BFGS: 461 15:53:02 -87.544602 0.1236 BFGS: 462 15:53:02 -87.552146 0.1210 BFGS: 463 15:53:02 -87.559536 0.1186 BFGS: 464 15:53:02 -87.566770 0.1161 BFGS: 465 15:53:02 -87.573847 0.1136 BFGS: 466 15:53:02 -87.580765 0.1111 BFGS: 467 15:53:02 -87.587523 0.1085 BFGS: 468 15:53:02 -87.594120 0.1059 BFGS: 469 15:53:02 -87.600555 0.1033 BFGS: 470 15:53:02 -87.606828 0.1006 BFGS: 471 15:53:02 -87.612938 0.0979 BFGS: 472 15:53:02 -87.618886 0.0952 BFGS: 473 15:53:02 -87.624671 0.0925 BFGS: 474 15:53:02 -87.630295 0.0898 BFGS: 475 15:53:02 -87.635757 0.0871 BFGS: 476 15:53:03 -87.641059 0.0843 BFGS: 477 15:53:03 -87.646203 0.0816 BFGS: 478 15:53:03 -87.651191 0.0788 BFGS: 479 15:53:03 -87.656023 0.0761 BFGS: 480 15:53:03 -87.660704 0.0734 BFGS: 481 15:53:03 -87.665236 0.0707 BFGS: 482 15:53:03 -87.669622 0.0680 BFGS: 483 15:53:03 -87.673866 0.0654 BFGS: 484 15:53:03 -87.677972 0.0628 BFGS: 485 15:53:03 -87.681944 0.0602 BFGS: 486 15:53:03 -87.685789 0.0576 BFGS: 487 15:53:03 -87.689509 0.0552 BFGS: 488 15:53:03 -87.693113 0.0527 BFGS: 489 15:53:03 -87.696605 0.0503 BFGS: 490 15:53:03 -87.699992 0.0480 BFGS: 491 15:53:03 -87.703282 0.0457 BFGS: 492 15:53:03 -87.706480 0.0437 BFGS: 493 15:53:03 -87.709595 0.0421 BFGS: 494 15:53:03 -87.712635 0.0405 BFGS: 495 15:53:03 -87.715607 0.0390 BFGS: 496 15:53:03 -87.718521 0.0377 BFGS: 497 15:53:03 -87.721383 0.0364 BFGS: 498 15:53:03 -87.724205 0.0352 BFGS: 499 15:53:03 -87.726992 0.0341 BFGS: 500 15:53:03 -87.729756 0.0331 BFGS: 501 15:53:03 -87.732504 0.0322 BFGS: 502 15:53:03 -87.735246 0.0314 BFGS: 503 15:53:04 -87.737990 0.0307 BFGS: 504 15:53:04 -87.740747 0.0300 BFGS: 505 15:53:04 -87.743525 0.0294 BFGS: 506 15:53:04 -87.746337 0.0290 BFGS: 507 15:53:04 -87.749188 0.0286 BFGS: 508 15:53:04 -87.752091 0.0287 BFGS: 509 15:53:04 -87.755052 0.0299 BFGS: 510 15:53:04 -87.758079 0.0311 BFGS: 511 15:53:04 -87.761181 0.0323 BFGS: 512 15:53:04 -87.764365 0.0336 BFGS: 513 15:53:04 -87.767638 0.0348 BFGS: 514 15:53:04 -87.771007 0.0362 BFGS: 515 15:53:04 -87.774478 0.0375 BFGS: 516 15:53:04 -87.778057 0.0388 BFGS: 517 15:53:04 -87.781750 0.0401 BFGS: 518 15:53:04 -87.785563 0.0416 BFGS: 519 15:53:04 -87.789499 0.0429 BFGS: 520 15:53:04 -87.793564 0.0443 BFGS: 521 15:53:04 -87.797761 0.0457 BFGS: 522 15:53:04 -87.802092 0.0472 BFGS: 523 15:53:04 -87.806565 0.0484 BFGS: 524 15:53:04 -87.811174 0.0500 BFGS: 525 15:53:04 -87.815932 0.0512 BFGS: 526 15:53:04 -87.820821 0.0530 BFGS: 527 15:53:04 -87.825841 0.0528 BFGS: 528 15:53:04 -87.830891 0.0533 BFGS: 529 15:53:04 -87.836383 0.0554 BFGS: 530 15:53:05 -87.841895 0.0577 BFGS: 531 15:53:05 -87.847229 0.0572 BFGS: 532 15:53:05 -87.852753 0.0582 BFGS: 533 15:53:05 -87.857406 0.0631 BFGS: 534 15:53:05 -87.864147 0.0603 BFGS: 535 15:53:05 -87.870734 0.0618 BFGS: 536 15:53:05 -87.877435 0.0637 BFGS: 537 15:53:05 -87.881823 0.0692 BFGS: 538 15:53:05 -87.890431 0.0678 BFGS: 539 15:53:05 -87.897824 0.0673 BFGS: 540 15:53:05 -87.904965 0.0671 BFGS: 541 15:53:05 -87.912038 0.0671 BFGS: 542 15:53:05 -87.919095 0.0672 BFGS: 543 15:53:05 -87.926153 0.0674 BFGS: 544 15:53:05 -87.933217 0.0676 BFGS: 545 15:53:05 -87.940287 0.0679 BFGS: 546 15:53:05 -87.947363 0.0682 BFGS: 547 15:53:05 -87.954442 0.0685 BFGS: 548 15:53:05 -87.961521 0.0713 BFGS: 549 15:53:05 -87.968596 0.0752 BFGS: 550 15:53:05 -87.975661 0.0791 BFGS: 551 15:53:05 -87.982712 0.0830 BFGS: 552 15:53:05 -87.989742 0.0868 BFGS: 553 15:53:05 -87.996746 0.0906 BFGS: 554 15:53:05 -88.003718 0.0943 BFGS: 555 15:53:05 -88.010650 0.0979 BFGS: 556 15:53:05 -88.017535 0.1014 BFGS: 557 15:53:06 -88.024368 0.1048 BFGS: 558 15:53:06 -88.031141 0.1081 BFGS: 559 15:53:06 -88.037846 0.1112 BFGS: 560 15:53:06 -88.044476 0.1143 BFGS: 561 15:53:06 -88.051024 0.1172 BFGS: 562 15:53:06 -88.057483 0.1200 BFGS: 563 15:53:06 -88.063844 0.1226 BFGS: 564 15:53:06 -88.070102 0.1250 BFGS: 565 15:53:06 -88.076247 0.1273 BFGS: 566 15:53:06 -88.082273 0.1294 BFGS: 567 15:53:06 -88.088172 0.1313 BFGS: 568 15:53:06 -88.093937 0.1330 BFGS: 569 15:53:06 -88.099560 0.1345 BFGS: 570 15:53:06 -88.105034 0.1357 BFGS: 571 15:53:06 -88.110353 0.1367 BFGS: 572 15:53:06 -88.115508 0.1375 BFGS: 573 15:53:06 -88.120493 0.1379 BFGS: 574 15:53:06 -88.125301 0.1381 BFGS: 575 15:53:06 -88.129925 0.1379 BFGS: 576 15:53:06 -88.134360 0.1374 BFGS: 577 15:53:06 -88.138598 0.1366 BFGS: 578 15:53:06 -88.142634 0.1353 BFGS: 579 15:53:06 -88.146463 0.1336 BFGS: 580 15:53:06 -88.150079 0.1314 BFGS: 581 15:53:06 -88.153480 0.1286 BFGS: 582 15:53:07 -88.156661 0.1252 BFGS: 583 15:53:07 -88.159621 0.1211 BFGS: 584 15:53:07 -88.162362 0.1162 BFGS: 585 15:53:07 -88.164887 0.1102 BFGS: 586 15:53:07 -88.167207 0.1028 BFGS: 587 15:53:07 -88.169345 0.0937 BFGS: 588 15:53:07 -88.171346 0.0818 BFGS: 589 15:53:07 -88.173321 0.0648 BFGS: 590 15:53:07 -88.175296 0.0405 BFGS: 591 15:53:07 -88.177039 0.0206 BFGS: 592 15:53:07 -88.178738 0.0111 BFGS: 593 15:53:07 -88.179539 0.0116 BFGS: 594 15:53:07 -88.179859 0.0089 BFGS: 595 15:53:07 -88.179880 0.0069 BFGS: 596 15:53:07 -88.179889 0.0052 BFGS: 597 15:53:07 -88.179899 0.0032 BFGS: 598 15:53:07 -88.179908 0.0031 BFGS: 599 15:53:07 -88.179916 0.0032 BFGS: 600 15:53:07 -88.179923 0.0027 BFGS: 601 15:53:07 -88.179929 0.0017 BFGS: 602 15:53:07 -88.179933 0.0007 BFGS: 603 15:53:07 -88.179934 0.0002 BFGS: 604 15:53:07 -88.179934 0.0000 BFGS: 605 15:53:07 -88.179934 0.0000 BFGS: 606 15:53:07 -88.179934 0.0000 BFGS: 607 15:53:07 -88.179934 0.0000 BFGS: 608 15:53:07 -88.179934 0.0000 BFGS: 609 15:53:07 -88.179934 0.0000 BFGS: 610 15:53:07 -88.179934 0.0000 BFGS: 611 15:53:08 -88.179934 0.0000 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