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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 16:00:49 -168.246816 1.035864 BFGS: 1 16:00:50 -168.481103 1.017321 BFGS: 2 16:00:51 -169.047388 0.950077 BFGS: 3 16:00:52 -169.376063 0.882828 BFGS: 4 16:00:53 -169.577457 0.852720 BFGS: 5 16:00:54 -169.719634 0.815437 BFGS: 6 16:00:55 -169.845318 0.773906 BFGS: 7 16:00:56 -169.974206 0.729895 BFGS: 8 16:00:57 -170.111281 0.707241 BFGS: 9 16:00:57 -170.255448 0.690291 BFGS: 10 16:00:58 -170.403931 0.674459 BFGS: 11 16:01:00 -170.553414 0.659567 BFGS: 12 16:01:02 -170.701109 0.645349 BFGS: 13 16:01:03 -170.844456 0.631659 BFGS: 14 16:01:04 -170.976452 0.625746 BFGS: 15 16:01:05 -171.095050 0.613944 BFGS: 16 16:01:06 -171.199801 0.605539 BFGS: 17 16:01:07 -171.297093 0.594944 BFGS: 18 16:01:09 -171.385436 0.582394 BFGS: 19 16:01:10 -171.465482 0.567912 BFGS: 20 16:01:11 -171.538385 0.551357 BFGS: 21 16:01:12 -171.605400 0.532483 BFGS: 22 16:01:13 -171.667958 0.513187 BFGS: 23 16:01:14 -171.727571 0.493600 BFGS: 24 16:01:15 -171.785291 0.473932 BFGS: 25 16:01:17 -171.841688 0.452513 BFGS: 26 16:01:18 -171.896271 0.429670 BFGS: 27 16:01:19 -171.949182 0.405588 BFGS: 28 16:01:19 -172.000353 0.380389 BFGS: 29 16:01:20 -172.049910 0.354147 BFGS: 30 16:01:21 -172.098069 0.328473 BFGS: 31 16:01:21 -172.144996 0.303322 BFGS: 32 16:01:22 -172.190338 0.278054 BFGS: 33 16:01:22 -172.235207 0.255932 BFGS: 34 16:01:23 -172.276601 0.232328 BFGS: 35 16:01:24 -172.315465 0.215599 BFGS: 36 16:01:25 -172.353369 0.212111 BFGS: 37 16:01:25 -172.388458 0.209532 BFGS: 38 16:01:25 -172.419323 0.202580 BFGS: 39 16:01:25 -172.446357 0.191286 BFGS: 40 16:01:25 -172.469905 0.175928 BFGS: 41 16:01:25 -172.490122 0.155936 BFGS: 42 16:01:25 -172.507317 0.130609 BFGS: 43 16:01:25 -172.521759 0.098392 BFGS: 44 16:01:25 -172.530169 0.083309 BFGS: 45 16:01:25 -172.539840 0.075652 BFGS: 46 16:01:26 -172.543339 0.074894 BFGS: 47 16:01:26 -172.545097 0.079105 BFGS: 48 16:01:26 -172.546343 0.078930 BFGS: 49 16:01:26 -172.547304 0.077828 BFGS: 50 16:01:26 -172.547654 0.078019 BFGS: 51 16:01:26 -172.548194 0.078674 BFGS: 52 16:01:26 -172.549057 0.079332 BFGS: 53 16:01:26 -172.550311 0.080241 BFGS: 54 16:01:26 -172.551748 0.080925 BFGS: 55 16:01:27 -172.553426 0.081091 BFGS: 56 16:01:27 -172.555968 0.082210 BFGS: 57 16:01:27 -172.558912 0.083592 BFGS: 58 16:01:28 -172.562231 0.085197 BFGS: 59 16:01:28 -172.565833 0.086898 BFGS: 60 16:01:29 -172.569650 0.088608 BFGS: 61 16:01:29 -172.573617 0.090261 BFGS: 62 16:01:30 -172.577681 0.091816 BFGS: 63 16:01:30 -172.581857 0.093355 BFGS: 64 16:01:31 -172.586098 0.094819 BFGS: 65 16:01:31 -172.590400 0.097785 BFGS: 66 16:01:32 -172.594745 0.101250 BFGS: 67 16:01:32 -172.599121 0.104766 BFGS: 68 16:01:33 -172.603535 0.108288 BFGS: 69 16:01:33 -172.607978 0.111794 BFGS: 70 16:01:34 -172.612332 0.115138 BFGS: 71 16:01:34 -172.616759 0.118587 BFGS: 72 16:01:35 -172.621194 0.122181 BFGS: 73 16:01:35 -172.625577 0.125657 BFGS: 74 16:01:36 -172.629915 0.129118 BFGS: 75 16:01:37 -172.634241 0.132404 BFGS: 76 16:01:37 -172.638547 0.135622 BFGS: 77 16:01:38 -172.642841 0.138760 BFGS: 78 16:01:38 -172.647136 0.141879 BFGS: 79 16:01:39 -172.651435 0.144946 BFGS: 80 16:01:39 -172.655738 0.148127 BFGS: 81 16:01:39 -172.660054 0.151311 BFGS: 82 16:01:40 -172.664371 0.154468 BFGS: 83 16:01:40 -172.668698 0.157552 BFGS: 84 16:01:41 -172.673021 0.160701 BFGS: 85 16:01:41 -172.677361 0.163723 BFGS: 86 16:01:42 -172.681702 0.166929 BFGS: 87 16:01:42 -172.686051 0.170094 BFGS: 88 16:01:43 -172.690413 0.173296 BFGS: 89 16:01:43 -172.694792 0.176467 BFGS: 90 16:01:43 -172.699189 0.179659 BFGS: 91 16:01:43 -172.703601 0.182958 BFGS: 92 16:01:43 -172.708035 0.185967 BFGS: 93 16:01:43 -172.712475 0.189030 BFGS: 94 16:01:43 -172.716929 0.192151 BFGS: 95 16:01:43 -172.721406 0.195339 BFGS: 96 16:01:43 -172.725902 0.198390 BFGS: 97 16:01:43 -172.730417 0.201517 BFGS: 98 16:01:44 -172.734946 0.204562 BFGS: 99 16:01:44 -172.739484 0.207579 BFGS: 100 16:01:44 -172.744039 0.210494 BFGS: 101 16:01:45 -172.748625 0.213489 BFGS: 102 16:01:45 -172.753233 0.216545 BFGS: 103 16:01:46 -172.757870 0.219544 BFGS: 104 16:01:46 -172.762521 0.222508 BFGS: 105 16:01:46 -172.767198 0.225325 BFGS: 106 16:01:47 -172.771898 0.228086 BFGS: 107 16:01:47 -172.776620 0.230871 BFGS: 108 16:01:47 -172.781369 0.233620 BFGS: 109 16:01:48 -172.786141 0.236248 BFGS: 110 16:01:48 -172.790929 0.238889 BFGS: 111 16:01:48 -172.795743 0.241398 BFGS: 112 16:01:48 -172.800570 0.243866 BFGS: 113 16:01:48 -172.805424 0.246174 BFGS: 114 16:01:49 -172.810301 0.248560 BFGS: 115 16:01:49 -172.815192 0.250828 BFGS: 116 16:01:50 -172.820116 0.252944 BFGS: 117 16:01:50 -172.825054 0.255137 BFGS: 118 16:01:51 -172.830019 0.257064 BFGS: 119 16:01:51 -172.835001 0.258943 BFGS: 120 16:01:52 -172.840012 0.260782 BFGS: 121 16:01:52 -172.845035 0.262516 BFGS: 122 16:01:52 -172.850082 0.264046 BFGS: 123 16:01:53 -172.855144 0.265500 BFGS: 124 16:01:53 -172.859786 0.263933 BFGS: 125 16:01:54 -172.864953 0.266450 BFGS: 126 16:01:54 -172.870224 0.267250 BFGS: 127 16:01:54 -172.875152 0.280359 BFGS: 128 16:01:54 -172.880760 0.285402 BFGS: 129 16:01:54 -172.886816 0.285398 BFGS: 130 16:01:55 -172.892991 0.285324 BFGS: 131 16:01:55 -172.899296 0.284594 BFGS: 132 16:01:55 -172.905631 0.283239 BFGS: 133 16:01:55 -172.912006 0.281934 BFGS: 134 16:01:55 -172.918197 0.279702 BFGS: 135 16:01:55 -172.925048 0.280288 BFGS: 136 16:01:56 -172.932684 0.281333 BFGS: 137 16:01:56 -172.940611 0.280989 BFGS: 138 16:01:56 -172.948744 0.279593 BFGS: 139 16:01:56 -172.957080 0.276743 BFGS: 140 16:01:57 -172.965644 0.272679 BFGS: 141 16:01:57 -172.974434 0.267171 BFGS: 142 16:01:57 -172.983407 0.260269 BFGS: 143 16:01:58 -172.992610 0.251479 BFGS: 144 16:01:58 -173.002014 0.240861 BFGS: 145 16:01:58 -173.011586 0.228104 BFGS: 146 16:01:58 -173.021305 0.212835 BFGS: 147 16:01:58 -173.031085 0.194600 BFGS: 148 16:01:59 -173.040541 0.172621 BFGS: 149 16:01:59 -173.049424 0.150140 BFGS: 150 16:02:00 -173.058785 0.114230 BFGS: 151 16:02:00 -173.066894 0.060334 BFGS: 152 16:02:00 -173.069546 0.037510 BFGS: 153 16:02:01 -173.072049 0.022312 BFGS: 154 16:02:01 -173.073443 0.013059 BFGS: 155 16:02:01 -173.073964 0.003791 BFGS: 156 16:02:02 -173.073986 0.001495 BFGS: 157 16:02:02 -173.073989 0.000992 BFGS: 158 16:02:02 -173.073992 0.001058 BFGS: 159 16:02:03 -173.073990 0.001871 BFGS: 160 16:02:03 -173.073997 0.001039 BFGS: 161 16:02:03 -173.074001 0.001154 BFGS: 162 16:02:04 -173.073926 0.007690 BFGS: 163 16:02:04 -173.073990 0.001293 BFGS: 164 16:02:04 -173.074001 0.001348 BFGS: 165 16:02:05 -173.073992 0.000734 BFGS: 166 16:02:05 -173.073993 0.000563 BFGS: 167 16:02:06 -173.074000 0.001409 BFGS: 168 16:02:06 -173.074003 0.001426 BFGS: 169 16:02:06 -173.073931 0.006641 BFGS: 170 16:02:06 -173.073989 0.001504 BFGS: 171 16:02:06 -173.074002 0.001555 BFGS: 172 16:02:06 -173.073991 0.000842 BFGS: 173 16:02:06 -173.073992 0.000617 BFGS: 174 16:02:06 -173.074000 0.001517 BFGS: 175 16:02:06 -173.073993 0.000414 BFGS: 176 16:02:06 -173.073993 0.000306 BFGS: 177 16:02:06 -173.073999 0.001377 BFGS: 178 16:02:06 -173.074002 0.001447 BFGS: 179 16:02:07 -173.073958 0.004357 BFGS: 180 16:02:07 -173.073990 0.001305 BFGS: 181 16:02:07 -173.074002 0.001453 BFGS: 182 16:02:07 -173.073992 0.000758 BFGS: 183 16:02:07 -173.073992 0.000527 BFGS: 184 16:02:07 -173.074000 0.001461 BFGS: 185 16:02:07 -173.073993 0.000332 BFGS: 186 16:02:07 -173.074003 0.001481 BFGS: 187 16:02:07 -173.073993 0.000319 BFGS: 188 16:02:08 -173.073993 0.000309 BFGS: 189 16:02:08 -173.073999 0.001208 BFGS: 190 16:02:08 -173.074002 0.001396 BFGS: 191 16:02:08 -173.073976 0.002521 BFGS: 192 16:02:08 -173.073990 0.001005 BFGS: 193 16:02:09 -173.074001 0.001334 BFGS: 194 16:02:09 -173.073992 0.000607 BFGS: 195 16:02:09 -173.073993 0.000440 BFGS: 196 16:02:10 -173.073999 0.001233 BFGS: 197 16:02:10 -173.074003 0.001439 BFGS: 198 16:02:10 -173.073973 0.002793 BFGS: 199 16:02:10 -173.073990 0.001148 BFGS: 200 16:02:11 -173.074001 0.001346 BFGS: 201 16:02:11 -173.073992 0.000671 BFGS: 202 16:02:11 -173.073993 0.000471 BFGS: 203 16:02:11 -173.073999 0.001292 BFGS: 204 16:02:11 -173.074003 0.001461 BFGS: 205 16:02:11 -173.073971 0.003087 BFGS: 206 16:02:11 -173.073990 0.001217 BFGS: 207 16:02:12 -173.074001 0.001383 BFGS: 208 16:02:12 -173.073992 0.000700 BFGS: 209 16:02:12 -173.073992 0.000487 BFGS: 210 16:02:12 -173.073999 0.001336 BFGS: 211 16:02:13 -173.073993 0.000305 BFGS: 212 16:02:13 -173.074002 0.001437 BFGS: 213 16:02:13 -173.074003 0.001471 BFGS: 214 16:02:13 -173.073974 0.002954 BFGS: 215 16:02:14 -173.073990 0.001208 BFGS: 216 16:02:14 -173.074001 0.001401 BFGS: 217 16:02:14 -173.073992 0.000691 BFGS: 218 16:02:14 -173.073993 0.000475 BFGS: 219 16:02:14 -173.073999 0.001370 BFGS: 220 16:02:14 -173.073993 0.000298 BFGS: 221 16:02:14 -173.074002 0.001451 BFGS: 222 16:02:15 -173.074003 0.001480 BFGS: 223 16:02:15 -173.073972 0.003133 BFGS: 224 16:02:15 -173.073990 0.001239 BFGS: 225 16:02:15 -173.074001 0.001418 BFGS: 226 16:02:15 -173.073992 0.000706 BFGS: 227 16:02:15 -173.073992 0.000484 BFGS: 228 16:02:15 -173.074000 0.001398 BFGS: 229 16:02:16 -173.073993 0.000304 BFGS: 230 16:02:16 -173.074002 0.001467 BFGS: 231 16:02:16 -173.073993 0.000288 BFGS: 232 16:02:17 -173.074003 0.001484 BFGS: 233 16:02:17 -173.074003 0.001488 BFGS: 234 16:02:17 -173.073970 0.003463 BFGS: 235 16:02:18 -173.073990 0.001301 BFGS: 236 16:02:18 -173.074001 0.001444 BFGS: 237 16:02:18 -173.073992 0.000734 BFGS: 238 16:02:18 -173.073992 0.000501 BFGS: 239 16:02:18 -173.074000 0.001439 BFGS: 240 16:02:19 -173.073993 0.000318 BFGS: 241 16:02:19 -173.074003 0.001484 BFGS: 242 16:02:19 -173.073993 0.000301 BFGS: 243 16:02:19 -173.073993 0.000288 BFGS: 244 16:02:19 -173.073999 0.001311 BFGS: 245 16:02:19 -173.074002 0.001441 BFGS: 246 16:02:20 -173.073974 0.002788 BFGS: 247 16:02:20 -173.073990 0.001092 BFGS: 248 16:02:20 -173.074001 0.001404 BFGS: 249 16:02:20 -173.073992 0.000636 BFGS: 250 16:02:20 -173.073993 0.000448 BFGS: 251 16:02:20 -173.073999 0.001326 BFGS: 252 16:02:20 -173.074003 0.001482 BFGS: 253 16:02:20 -173.073971 0.003063 BFGS: 254 16:02:20 -173.073990 0.001220 BFGS: 255 16:02:20 -173.074001 0.001396 BFGS: 256 16:02:20 -173.073992 0.000700 BFGS: 257 16:02:20 -173.073992 0.000483 BFGS: 258 16:02:20 -173.073999 0.001361 BFGS: 259 16:02:20 -173.073993 0.000300 BFGS: 260 16:02:20 -173.074002 0.001456 BFGS: 261 16:02:20 -173.074003 0.001488 BFGS: 262 16:02:21 -173.073975 0.002844 BFGS: 263 16:02:21 -173.073990 0.001200 BFGS: 264 16:02:21 -173.074001 0.001401 BFGS: 265 16:02:21 -173.073992 0.000683 BFGS: 266 16:02:21 -173.073992 0.000467 BFGS: 267 16:02:21 -173.073999 0.001379 BFGS: 268 16:02:21 -173.073993 0.000293 BFGS: 269 16:02:21 -173.074002 0.001462 BFGS: 270 16:02:21 -173.074003 0.001491 BFGS: 271 16:02:21 -173.073974 0.002957 BFGS: 272 16:02:22 -173.073990 0.001217 BFGS: 273 16:02:22 -173.074001 0.001412 BFGS: 274 16:02:22 -173.073992 0.000691 BFGS: 275 16:02:22 -173.073992 0.000472 BFGS: 276 16:02:22 -173.073999 0.001395 BFGS: 277 16:02:22 -173.073993 0.000296 BFGS: 278 16:02:22 -173.074002 0.001470 BFGS: 279 16:02:22 -173.074003 0.001496 BFGS: 280 16:02:22 -173.073973 0.003070 BFGS: 281 16:02:22 -173.073990 0.001242 BFGS: 282 16:02:22 -173.074001 0.001425 BFGS: 283 16:02:22 -173.073992 0.000703 BFGS: 284 16:02:22 -173.073992 0.000479 BFGS: 285 16:02:22 -173.074000 0.001409 BFGS: 286 16:02:23 -173.073993 0.000301 BFGS: 287 16:02:23 -173.074003 0.001478 BFGS: 288 16:02:23 -173.073993 0.000284 BFGS: 289 16:02:23 -173.074003 0.001496 BFGS: 290 16:02:23 -173.073993 0.000283 BFGS: 291 16:02:23 -173.073993 0.000282 BFGS: 292 16:02:23 -173.073999 0.000971 BFGS: 293 16:02:24 -173.074002 0.001345 BFGS: 294 16:02:24 -173.073976 0.001885 BFGS: 295 16:02:24 -173.073990 0.000752 BFGS: 296 16:02:24 -173.074001 0.001198 BFGS: 297 16:02:24 -173.073992 0.000447 BFGS: 298 16:02:24 -173.073993 0.000341 BFGS: 299 16:02:24 -173.073999 0.000983 BFGS: 300 16:02:24 -173.074003 0.001400 BFGS: 301 16:02:25 -173.073976 0.001835 BFGS: 302 16:02:25 -173.073989 0.000771 BFGS: 303 16:02:25 -173.074001 0.001202 BFGS: 304 16:02:25 -173.073992 0.000450 BFGS: 305 16:02:25 -173.073993 0.000373 BFGS: 306 16:02:25 -173.073999 0.000981 BFGS: 307 16:02:25 -173.074003 0.001401 BFGS: 308 16:02:25 -173.073976 0.001755 BFGS: 309 16:02:25 -173.073989 0.000754 BFGS: 310 16:02:25 -173.074001 0.001196 BFGS: 311 16:02:25 -173.073992 0.000477 BFGS: 312 16:02:25 -173.073993 0.000395 BFGS: 313 16:02:25 -173.073999 0.000980 BFGS: 314 16:02:25 -173.074003 0.001394 BFGS: 315 16:02:25 -173.073977 0.001676 BFGS: 316 16:02:25 -173.073989 0.000748 BFGS: 317 16:02:26 -173.074001 0.001191 BFGS: 318 16:02:26 -173.073992 0.000500 BFGS: 319 16:02:26 -173.073993 0.000411 BFGS: 320 16:02:26 -173.073999 0.000982 BFGS: 321 16:02:26 -173.074003 0.001386 BFGS: 322 16:02:26 -173.073977 0.001601 BFGS: 323 16:02:26 -173.073989 0.000780 BFGS: 324 16:02:26 -173.074001 0.001188 BFGS: 325 16:02:26 -173.073992 0.000519 BFGS: 326 16:02:26 -173.073993 0.000424 BFGS: 327 16:02:26 -173.073999 0.000987 BFGS: 328 16:02:26 -173.074003 0.001379 BFGS: 329 16:02:26 -173.073978 0.001546 BFGS: 330 16:02:26 -173.073989 0.000810 BFGS: 331 16:02:26 -173.074001 0.001187 BFGS: 332 16:02:26 -173.073992 0.000535 BFGS: 333 16:02:26 -173.073993 0.000434 BFGS: 334 16:02:27 -173.073999 0.000994 BFGS: 335 16:02:27 -173.074003 0.001374 BFGS: 336 16:02:27 -173.073978 0.001601 BFGS: 337 16:02:27 -173.073989 0.000836 BFGS: 338 16:02:27 -173.074001 0.001188 BFGS: 339 16:02:27 -173.073992 0.000548 BFGS: 340 16:02:27 -173.073993 0.000441 BFGS: 341 16:02:27 -173.073999 0.001003 BFGS: 342 16:02:27 -173.074003 0.001370 BFGS: 343 16:02:27 -173.073978 0.001656 BFGS: 344 16:02:27 -173.073989 0.000860 BFGS: 345 16:02:27 -173.074001 0.001190 BFGS: 346 16:02:27 -173.073992 0.000560 BFGS: 347 16:02:27 -173.073993 0.000447 BFGS: 348 16:02:27 -173.073999 0.001013 BFGS: 349 16:02:27 -173.074003 0.001367 BFGS: 350 16:02:27 -173.073979 0.001711 BFGS: 351 16:02:28 -173.073989 0.000882 BFGS: 352 16:02:28 -173.074001 0.001194 BFGS: 353 16:02:28 -173.073992 0.000570 BFGS: 354 16:02:28 -173.073993 0.000452 BFGS: 355 16:02:28 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6991 16:07:27 -173.073993 0.000425 BFGS: 6992 16:07:27 -173.073999 0.001139 BFGS: 6993 16:07:27 -173.074003 0.001411 BFGS: 6994 16:07:27 -173.073979 0.002031 BFGS: 6995 16:07:27 -173.073989 0.000965 BFGS: 6996 16:07:27 -173.074001 0.001271 BFGS: 6997 16:07:27 -173.073992 0.000582 BFGS: 6998 16:07:27 -173.073993 0.000426 BFGS: 6999 16:07:27 -173.073999 0.001140 BFGS: 7000 16:07:27 -173.074003 0.001411 BFGS: 7001 16:07:27 -173.073979 0.002037 BFGS: 7002 16:07:27 -173.073990 0.000960 BFGS: 7003 16:07:27 -173.074000 0.001245 BFGS: 7004 16:07:27 -173.073992 0.000588 BFGS: 7005 16:07:28 -173.073993 0.000424 BFGS: 7006 16:07:28 -173.073999 0.001151 BFGS: 7007 16:07:28 -173.074003 0.001407 BFGS: 7008 16:07:28 -173.073979 0.002051 BFGS: 7009 16:07:28 -173.073989 0.000965 BFGS: 7010 16:07:28 -173.074001 0.001272 BFGS: 7011 16:07:28 -173.073992 0.000579 BFGS: 7012 16:07:28 -173.073993 0.000425 BFGS: 7013 16:07:28 -173.073999 0.001144 BFGS: 7014 16:07:28 -173.074003 0.001412 BFGS: 7015 16:07:28 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7137 16:07:33 -173.073992 0.000603 BFGS: 7138 16:07:33 -173.073993 0.000432 BFGS: 7139 16:07:33 -173.073999 0.001172 BFGS: 7140 16:07:33 -173.074003 0.001412 BFGS: 7141 16:07:34 -173.073978 0.002150 BFGS: 7142 16:07:34 -173.073989 0.001001 BFGS: 7143 16:07:34 -173.074001 0.001285 BFGS: 7144 16:07:34 -173.073992 0.000597 BFGS: 7145 16:07:34 -173.073993 0.000435 BFGS: 7146 16:07:34 -173.073999 0.001165 BFGS: 7147 16:07:34 -173.074003 0.001416 BFGS: 7148 16:07:34 -173.073978 0.002146 BFGS: 7149 16:07:34 -173.073990 0.000997 BFGS: 7150 16:07:34 -173.074000 0.001259 BFGS: 7151 16:07:34 -173.073992 0.000605 BFGS: 7152 16:07:34 -173.073993 0.000433 BFGS: 7153 16:07:34 -173.073999 0.001174 BFGS: 7154 16:07:34 -173.074003 0.001413 BFGS: 7155 16:07:34 -173.073978 0.002161 BFGS: 7156 16:07:34 -173.073989 0.001005 BFGS: 7157 16:07:34 -173.074001 0.001287 BFGS: 7158 16:07:34 -173.073992 0.000598 BFGS: 7159 16:07:34 -173.073993 0.000436 BFGS: 7160 16:07:34 -173.073999 0.001167 BFGS: 7161 16:07:34 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9838 16:09:33 -173.073993 0.000297 BFGS: 9839 16:09:33 -173.074002 0.001472 BFGS: 9840 16:09:33 -173.074003 0.001496 BFGS: 9841 16:09:33 -173.073974 0.002955 BFGS: 9842 16:09:33 -173.073990 0.001232 BFGS: 9843 16:09:33 -173.074001 0.001422 BFGS: 9844 16:09:33 -173.073992 0.000693 BFGS: 9845 16:09:33 -173.073992 0.000475 BFGS: 9846 16:09:33 -173.073999 0.001398 BFGS: 9847 16:09:33 -173.073993 0.000297 BFGS: 9848 16:09:33 -173.074002 0.001472 BFGS: 9849 16:09:33 -173.074003 0.001497 BFGS: 9850 16:09:33 -173.073974 0.002957 BFGS: 9851 16:09:33 -173.073990 0.001233 BFGS: 9852 16:09:33 -173.074001 0.001422 BFGS: 9853 16:09:33 -173.073992 0.000693 BFGS: 9854 16:09:33 -173.073992 0.000475 BFGS: 9855 16:09:33 -173.073999 0.001398 BFGS: 9856 16:09:33 -173.073993 0.000297 BFGS: 9857 16:09:33 -173.074002 0.001472 BFGS: 9858 16:09:33 -173.074003 0.001497 BFGS: 9859 16:09:33 -173.073974 0.002960 BFGS: 9860 16:09:33 -173.073990 0.001233 BFGS: 9861 16:09:34 -173.074001 0.001423 BFGS: 9862 16:09:34 -173.073992 0.000694 BFGS: 9863 16:09:34 -173.073992 0.000475 BFGS: 9864 16:09:34 -173.073999 0.001398 BFGS: 9865 16:09:34 -173.073993 0.000298 BFGS: 9866 16:09:34 -173.074002 0.001472 BFGS: 9867 16:09:34 -173.074003 0.001497 BFGS: 9868 16:09:34 -173.073974 0.002962 BFGS: 9869 16:09:34 -173.073990 0.001234 BFGS: 9870 16:09:34 -173.074001 0.001423 BFGS: 9871 16:09:34 -173.073992 0.000694 BFGS: 9872 16:09:34 -173.073992 0.000475 BFGS: 9873 16:09:34 -173.073999 0.001398 BFGS: 9874 16:09:34 -173.073993 0.000298 BFGS: 9875 16:09:34 -173.074002 0.001472 BFGS: 9876 16:09:34 -173.074003 0.001497 BFGS: 9877 16:09:34 -173.073974 0.002964 BFGS: 9878 16:09:34 -173.073990 0.001234 BFGS: 9879 16:09:34 -173.074001 0.001423 BFGS: 9880 16:09:34 -173.073992 0.000694 BFGS: 9881 16:09:34 -173.073992 0.000475 BFGS: 9882 16:09:34 -173.073999 0.001399 BFGS: 9883 16:09:35 -173.073993 0.000298 BFGS: 9884 16:09:35 -173.074002 0.001472 BFGS: 9885 16:09:35 -173.074003 0.001497 BFGS: 9886 16:09:35 -173.073974 0.002967 BFGS: 9887 16:09:35 -173.073990 0.001235 BFGS: 9888 16:09:35 -173.074001 0.001423 BFGS: 9889 16:09:35 -173.073992 0.000695 BFGS: 9890 16:09:35 -173.073992 0.000476 BFGS: 9891 16:09:35 -173.073999 0.001399 BFGS: 9892 16:09:35 -173.073993 0.000298 BFGS: 9893 16:09:35 -173.074002 0.001473 BFGS: 9894 16:09:35 -173.074003 0.001497 BFGS: 9895 16:09:35 -173.073974 0.002969 BFGS: 9896 16:09:35 -173.073990 0.001235 BFGS: 9897 16:09:35 -173.074001 0.001423 BFGS: 9898 16:09:35 -173.073992 0.000695 BFGS: 9899 16:09:35 -173.073992 0.000476 BFGS: 9900 16:09:35 -173.073999 0.001399 BFGS: 9901 16:09:35 -173.073993 0.000298 BFGS: 9902 16:09:35 -173.074002 0.001473 BFGS: 9903 16:09:35 -173.074003 0.001497 BFGS: 9904 16:09:35 -173.073974 0.002972 BFGS: 9905 16:09:35 -173.073990 0.001236 BFGS: 9906 16:09:36 -173.074001 0.001424 BFGS: 9907 16:09:36 -173.073992 0.000695 BFGS: 9908 16:09:36 -173.073992 0.000476 BFGS: 9909 16:09:36 -173.073999 0.001399 BFGS: 9910 16:09:36 -173.073993 0.000298 BFGS: 9911 16:09:36 -173.074002 0.001473 BFGS: 9912 16:09:36 -173.074003 0.001497 BFGS: 9913 16:09:36 -173.073974 0.002974 BFGS: 9914 16:09:36 -173.073990 0.001237 BFGS: 9915 16:09:36 -173.074001 0.001424 BFGS: 9916 16:09:36 -173.073992 0.000696 BFGS: 9917 16:09:36 -173.073992 0.000476 BFGS: 9918 16:09:36 -173.073999 0.001399 BFGS: 9919 16:09:36 -173.073993 0.000298 BFGS: 9920 16:09:36 -173.074002 0.001473 BFGS: 9921 16:09:36 -173.074003 0.001498 BFGS: 9922 16:09:36 -173.073974 0.002977 BFGS: 9923 16:09:36 -173.073990 0.001237 BFGS: 9924 16:09:36 -173.074001 0.001424 BFGS: 9925 16:09:36 -173.073992 0.000696 BFGS: 9926 16:09:36 -173.073992 0.000476 BFGS: 9927 16:09:36 -173.073999 0.001400 BFGS: 9928 16:09:36 -173.073993 0.000298 BFGS: 9929 16:09:37 -173.074002 0.001473 BFGS: 9930 16:09:37 -173.074003 0.001498 BFGS: 9931 16:09:37 -173.073974 0.002979 BFGS: 9932 16:09:37 -173.073990 0.001238 BFGS: 9933 16:09:37 -173.074001 0.001424 BFGS: 9934 16:09:37 -173.073992 0.000696 BFGS: 9935 16:09:37 -173.073992 0.000477 BFGS: 9936 16:09:37 -173.073999 0.001400 BFGS: 9937 16:09:37 -173.073993 0.000298 BFGS: 9938 16:09:37 -173.074002 0.001473 BFGS: 9939 16:09:37 -173.074003 0.001498 BFGS: 9940 16:09:37 -173.073974 0.002982 BFGS: 9941 16:09:37 -173.073990 0.001238 BFGS: 9942 16:09:37 -173.074001 0.001425 BFGS: 9943 16:09:37 -173.073992 0.000697 BFGS: 9944 16:09:37 -173.073992 0.000477 BFGS: 9945 16:09:37 -173.073999 0.001400 BFGS: 9946 16:09:37 -173.073993 0.000298 BFGS: 9947 16:09:37 -173.074002 0.001474 BFGS: 9948 16:09:37 -173.074003 0.001498 BFGS: 9949 16:09:37 -173.073974 0.002985 BFGS: 9950 16:09:37 -173.073990 0.001239 BFGS: 9951 16:09:38 -173.074001 0.001425 BFGS: 9952 16:09:38 -173.073992 0.000697 BFGS: 9953 16:09:38 -173.073992 0.000477 BFGS: 9954 16:09:38 -173.073999 0.001401 BFGS: 9955 16:09:38 -173.073993 0.000298 BFGS: 9956 16:09:38 -173.074002 0.001474 BFGS: 9957 16:09:38 -173.074003 0.001498 BFGS: 9958 16:09:38 -173.073974 0.002987 BFGS: 9959 16:09:38 -173.073990 0.001239 BFGS: 9960 16:09:38 -173.074001 0.001425 BFGS: 9961 16:09:38 -173.073992 0.000697 BFGS: 9962 16:09:38 -173.073992 0.000477 BFGS: 9963 16:09:38 -173.073999 0.001401 BFGS: 9964 16:09:38 -173.073993 0.000298 BFGS: 9965 16:09:38 -173.074002 0.001474 BFGS: 9966 16:09:38 -173.074003 0.001498 BFGS: 9967 16:09:38 -173.073974 0.002990 BFGS: 9968 16:09:38 -173.073990 0.001240 BFGS: 9969 16:09:38 -173.074001 0.001425 BFGS: 9970 16:09:38 -173.073992 0.000698 BFGS: 9971 16:09:38 -173.073992 0.000477 BFGS: 9972 16:09:38 -173.073999 0.001401 BFGS: 9973 16:09:38 -173.073993 0.000298 BFGS: 9974 16:09:39 -173.074002 0.001474 BFGS: 9975 16:09:39 -173.074003 0.001498 BFGS: 9976 16:09:39 -173.073974 0.002992 BFGS: 9977 16:09:39 -173.073990 0.001240 BFGS: 9978 16:09:39 -173.074001 0.001426 BFGS: 9979 16:09:39 -173.073992 0.000698 BFGS: 9980 16:09:39 -173.073992 0.000477 BFGS: 9981 16:09:39 -173.073999 0.001401 BFGS: 9982 16:09:39 -173.073993 0.000298 BFGS: 9983 16:09:39 -173.074002 0.001474 BFGS: 9984 16:09:39 -173.074003 0.001498 BFGS: 9985 16:09:39 -173.073974 0.002995 BFGS: 9986 16:09:39 -173.073990 0.001241 BFGS: 9987 16:09:39 -173.074001 0.001426 BFGS: 9988 16:09:39 -173.073992 0.000698 BFGS: 9989 16:09:39 -173.073992 0.000478 BFGS: 9990 16:09:39 -173.073999 0.001402 BFGS: 9991 16:09:39 -173.073993 0.000299 BFGS: 9992 16:09:39 -173.074002 0.001474 BFGS: 9993 16:09:39 -173.074003 0.001499 BFGS: 9994 16:09:39 -173.073974 0.002997 BFGS: 9995 16:09:39 -173.073990 0.001242 BFGS: 9996 16:09:40 -173.074001 0.001426 BFGS: 9997 16:09:40 -173.073992 0.000699 BFGS: 9998 16:09:40 -173.073992 0.000478 BFGS: 9999 16:09:40 -173.073999 0.001402 BFGS: 10000 16:09:40 -173.073993 0.000299 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0002682409993042518 eV/Angstrom Maximum stress component: 1.6837863078181933e-05 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 = [[8.47580369e-31 1.59107492e-30 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [8.16937100e-01 1.83062900e-01 2.70377982e-01] [8.16937100e-01 6.33874201e-01 2.70377982e-01] [3.66125799e-01 1.83062900e-01 2.70377982e-01] [1.83062900e-01 8.16937100e-01 7.29622018e-01] [6.33874201e-01 8.16937100e-01 7.29622018e-01] [1.83062900e-01 3.66125799e-01 7.29622018e-01] [4.83603767e-01 5.16396233e-01 6.03711315e-01] [4.83603767e-01 9.67207534e-01 6.03711315e-01] [3.27924657e-02 5.16396233e-01 6.03711315e-01] [8.49729566e-01 1.50270434e-01 6.29553516e-02] [3.00540868e-01 1.50270434e-01 6.29553516e-02] [8.49729566e-01 6.99459132e-01 6.29553516e-02] [1.50270434e-01 8.49729566e-01 9.37044648e-01] [1.50270434e-01 3.00540868e-01 9.37044648e-01] [6.99459132e-01 8.49729566e-01 9.37044648e-01] [5.16396233e-01 4.83603767e-01 3.96288685e-01] [9.67207534e-01 4.83603767e-01 3.96288685e-01] [5.16396233e-01 3.27924657e-02 3.96288685e-01] [2.29066692e-01 7.70933308e-01 4.77087919e-01] [2.29066692e-01 4.58133384e-01 4.77087919e-01] [5.41866616e-01 7.70933308e-01 4.77087919e-01] [7.70933308e-01 2.29066692e-01 5.22912081e-01] [4.58133384e-01 2.29066692e-01 5.22912081e-01] [7.70933308e-01 5.41866616e-01 5.22912081e-01] [8.95733359e-01 1.04266641e-01 8.10421253e-01] [8.95733359e-01 7.91466717e-01 8.10421253e-01] [2.08533283e-01 1.04266641e-01 8.10421253e-01] [4.37599975e-01 5.62400025e-01 8.56245414e-01] [1.24800050e-01 5.62400025e-01 8.56245414e-01] [4.37599975e-01 8.75199950e-01 8.56245414e-01] [5.62400025e-01 4.37599975e-01 1.43754586e-01] [5.62400025e-01 1.24800050e-01 1.43754586e-01] [8.75199950e-01 4.37599975e-01 1.43754586e-01] [1.04266641e-01 8.95733359e-01 1.89578747e-01] [7.91466717e-01 8.95733359e-01 1.89578747e-01] [1.04266641e-01 2.08533283e-01 1.89578747e-01] [8.93697964e-01 1.06302036e-01 4.26755898e-01] [8.93697964e-01 7.87395928e-01 4.26755898e-01] [2.12604072e-01 1.06302036e-01 4.26755898e-01] [1.06302036e-01 8.93697964e-01 5.73244102e-01] [7.87395928e-01 8.93697964e-01 5.73244102e-01] [1.06302036e-01 2.12604072e-01 5.73244102e-01] [5.60364630e-01 4.39635370e-01 7.60089232e-01] [5.60364630e-01 1.20729261e-01 7.60089232e-01] [8.79270739e-01 4.39635370e-01 7.60089232e-01] [7.72968703e-01 2.27031297e-01 9.06577435e-01] [4.54062594e-01 2.27031297e-01 9.06577435e-01] [7.72968703e-01 5.45937406e-01 9.06577435e-01] [2.27031297e-01 7.72968703e-01 9.34225649e-02] [2.27031297e-01 4.54062594e-01 9.34225649e-02] [5.45937406e-01 7.72968703e-01 9.34225649e-02] [4.39635370e-01 5.60364630e-01 2.39910768e-01] [1.20729261e-01 5.60364630e-01 2.39910768e-01] [4.39635370e-01 8.79270739e-01 2.39910768e-01]] cellpar = Cell([[8.693661702682222, 4.753100595667968e-18, 3.509201412807852e-32], [-4.346830851341111, 7.528931886430686, 9.050740787100638e-32], [6.856658763774611e-32, 9.812189804363818e-31, 17.686358875723133]]) forces = [[ 1.52401996e-30 2.63968001e-30 1.78276540e-29] [-1.52401996e-30 2.63968001e-30 3.10046157e-30] [ 6.91143616e-62 9.89057875e-61 1.78276540e-29] [-6.09607986e-30 -5.27936002e-30 -9.68894241e-30] [-5.33406988e-30 3.95952002e-30 -2.69352599e-29] [-3.04803993e-30 5.27936002e-30 -1.45334136e-29] [ 1.21921597e-29 -5.27936002e-30 -1.24018463e-29] [ 4.57205989e-30 -2.63968001e-30 6.20092314e-30] [-4.57205989e-30 2.63968001e-30 -2.48036926e-29] [-3.04803993e-30 -5.27936002e-30 -9.30138472e-30] [-6.09607986e-30 5.27936002e-30 -2.79041541e-29] [-3.04803993e-30 5.27936002e-30 -1.55023079e-29] [-9.41364961e-05 5.43497313e-05 -2.68240999e-04] [ 1.93665432e-20 -1.08699463e-04 -2.68240999e-04] [ 9.41364961e-05 5.43497313e-05 -2.68240999e-04] [ 9.41364961e-05 -5.43497313e-05 2.68240999e-04] [-9.41364961e-05 -5.43497313e-05 2.68240999e-04] [-1.93665432e-20 1.08699463e-04 2.68240999e-04] [-9.41364961e-05 5.43497313e-05 -2.68240999e-04] [ 5.81401608e-21 -1.08699463e-04 -2.68240999e-04] [ 9.41364961e-05 5.43497313e-05 -2.68240999e-04] [ 9.41364961e-05 -5.43497313e-05 2.68240999e-04] [-9.41364961e-05 -5.43497313e-05 2.68240999e-04] [ 1.54980181e-21 1.08699463e-04 2.68240999e-04] [-9.41364961e-05 5.43497313e-05 -2.68240999e-04] [-1.54980181e-21 -1.08699463e-04 -2.68240999e-04] [ 9.41364961e-05 5.43497313e-05 -2.68240999e-04] [ 9.41364961e-05 -5.43497313e-05 2.68240999e-04] [-9.41364961e-05 -5.43497313e-05 2.68240999e-04] [-5.81401608e-21 1.08699463e-04 2.68240999e-04] [ 2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [-2.14539941e-22 2.32431600e-06 -1.62062660e-06] [-2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [-2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 2.14539941e-22 -2.32431600e-06 1.62062660e-06] [ 2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [ 2.45698677e-22 2.32431600e-06 -1.62062660e-06] [-2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [-2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 2.14539941e-22 -2.32431600e-06 1.62062660e-06] [ 2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [-4.44659251e-22 2.32431600e-06 -1.62062660e-06] [-2.01291670e-06 -1.16215800e-06 -1.62062660e-06] [-2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 2.01291670e-06 1.16215800e-06 1.62062660e-06] [ 4.44659251e-22 -2.32431600e-06 1.62062660e-06] [ 9.23322819e-05 -5.33080678e-05 2.62204681e-04] [-3.14085627e-21 1.06616136e-04 2.62204681e-04] [-9.23322819e-05 -5.33080678e-05 2.62204681e-04] [-9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 3.14085627e-21 -1.06616136e-04 -2.62204681e-04] [ 9.23322819e-05 -5.33080678e-05 2.62204681e-04] [ 1.27618882e-20 1.06616136e-04 2.62204681e-04] [-9.23322819e-05 -5.33080678e-05 2.62204681e-04] [-9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 3.14085627e-21 -1.06616136e-04 -2.62204681e-04] [ 9.23322819e-05 -5.33080678e-05 2.62204681e-04] [-3.14085627e-21 1.06616136e-04 2.62204681e-04] [-9.23322819e-05 -5.33080678e-05 2.62204681e-04] [-9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 9.23322819e-05 5.33080678e-05 -2.62204681e-04] [ 1.55182748e-20 -1.06616136e-04 -2.62204681e-04]] stress = [-5.55458255e-07 -5.55458255e-07 -1.68378631e-05 -1.05350420e-32 1.82406419e-32 9.26353091e-24] energy per atom = -2.6223332264823838 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0