element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:15:00 -256.842187 9.2372 BFGS: 1 18:15:00 -285.801917 8.1895 BFGS: 2 18:15:00 -306.819650 6.1621 BFGS: 3 18:15:02 -323.925148 4.2493 BFGS: 4 18:15:03 -337.666217 2.2067 BFGS: 5 18:15:04 -344.527630 1.3994 BFGS: 6 18:15:05 -347.602818 1.6946 BFGS: 7 18:15:06 -350.017930 1.9434 BFGS: 8 18:15:08 -352.385888 2.0940 BFGS: 9 18:15:09 -354.730643 2.1408 BFGS: 10 18:15:11 -357.034253 2.1708 BFGS: 11 18:15:13 -359.322895 2.1871 BFGS: 12 18:15:14 -361.596598 2.1900 BFGS: 13 18:15:15 -363.843147 2.1796 BFGS: 14 18:15:16 -366.042955 2.1559 BFGS: 15 18:15:18 -368.172373 2.1192 BFGS: 16 18:15:20 -370.206712 2.0699 BFGS: 17 18:15:21 -372.122831 2.0083 BFGS: 18 18:15:23 -373.901170 1.9350 BFGS: 19 18:15:24 -375.527267 1.8503 BFGS: 20 18:15:25 -376.992860 1.7548 BFGS: 21 18:15:27 -377.942984 1.3048 BFGS: 22 18:15:29 -378.959549 0.9450 BFGS: 23 18:15:31 -379.176337 0.8275 BFGS: 24 18:15:32 -379.425175 0.7804 BFGS: 25 18:15:33 -379.563885 0.8363 BFGS: 26 18:15:33 -379.956142 0.8362 BFGS: 27 18:15:34 -380.183978 0.7336 BFGS: 28 18:15:35 -380.308297 0.5834 BFGS: 29 18:15:37 -380.353775 0.4435 BFGS: 30 18:15:37 -380.375583 0.3897 BFGS: 31 18:15:39 -380.429317 0.3000 BFGS: 32 18:15:40 -380.482116 0.2619 BFGS: 33 18:15:40 -380.539236 0.3088 BFGS: 34 18:15:41 -380.600142 0.3437 BFGS: 35 18:15:42 -380.663898 0.3710 BFGS: 36 18:15:43 -380.729805 0.3933 BFGS: 37 18:15:45 -380.797374 0.4119 BFGS: 38 18:15:46 -380.866261 0.4277 BFGS: 39 18:15:46 -380.936218 0.4414 BFGS: 40 18:15:47 -381.007060 0.4535 BFGS: 41 18:15:49 -381.078645 0.4641 BFGS: 42 18:15:50 -381.150862 0.4735 BFGS: 43 18:15:50 -381.223623 0.4819 BFGS: 44 18:15:51 -381.296855 0.4894 BFGS: 45 18:15:51 -381.370497 0.4961 BFGS: 46 18:15:52 -381.444498 0.5022 BFGS: 47 18:15:53 -381.518815 0.5077 BFGS: 48 18:15:54 -381.593407 0.5126 BFGS: 49 18:15:54 -381.668242 0.5170 BFGS: 50 18:15:56 -381.743289 0.5209 BFGS: 51 18:15:57 -381.818520 0.5245 BFGS: 52 18:15:58 -381.893910 0.5276 BFGS: 53 18:15:59 -381.969437 0.5304 BFGS: 54 18:16:00 -382.045079 0.5329 BFGS: 55 18:16:02 -382.120818 0.5351 BFGS: 56 18:16:03 -382.196634 0.5371 BFGS: 57 18:16:04 -382.272511 0.5388 BFGS: 58 18:16:04 -382.348433 0.5402 BFGS: 59 18:16:05 -382.424386 0.5415 BFGS: 60 18:16:06 -382.500355 0.5425 BFGS: 61 18:16:07 -382.576327 0.5434 BFGS: 62 18:16:07 -382.652290 0.5441 BFGS: 63 18:16:09 -382.728233 0.5446 BFGS: 64 18:16:10 -382.804144 0.5450 BFGS: 65 18:16:10 -382.880014 0.5452 BFGS: 66 18:16:10 -382.955833 0.5454 BFGS: 67 18:16:11 -383.031591 0.5454 BFGS: 68 18:16:11 -383.107280 0.5453 BFGS: 69 18:16:13 -383.182892 0.5450 BFGS: 70 18:16:14 -383.258420 0.5447 BFGS: 71 18:16:15 -383.333855 0.5443 BFGS: 72 18:16:16 -383.409192 0.5439 BFGS: 73 18:16:17 -383.484423 0.5433 BFGS: 74 18:16:18 -383.559543 0.5427 BFGS: 75 18:16:20 -383.634546 0.5420 BFGS: 76 18:16:21 -383.709427 0.5412 BFGS: 77 18:16:23 -383.784180 0.5404 BFGS: 78 18:16:24 -383.858800 0.5396 BFGS: 79 18:16:25 -383.933284 0.5386 BFGS: 80 18:16:26 -384.007626 0.5377 BFGS: 81 18:16:27 -384.081822 0.5367 BFGS: 82 18:16:29 -384.155868 0.5356 BFGS: 83 18:16:31 -384.229761 0.5345 BFGS: 84 18:16:33 -384.303498 0.5334 BFGS: 85 18:16:35 -384.377073 0.5322 BFGS: 86 18:16:36 -384.450485 0.5311 BFGS: 87 18:16:37 -384.523730 0.5298 BFGS: 88 18:16:38 -384.596805 0.5286 BFGS: 89 18:16:38 -384.669707 0.5273 BFGS: 90 18:16:39 -384.742433 0.5260 BFGS: 91 18:16:40 -384.814981 0.5247 BFGS: 92 18:16:40 -384.887348 0.5233 BFGS: 93 18:16:41 -384.959532 0.5219 BFGS: 94 18:16:41 -385.031530 0.5206 BFGS: 95 18:16:43 -385.103339 0.5191 BFGS: 96 18:16:43 -385.174957 0.5177 BFGS: 97 18:16:45 -385.246383 0.5163 BFGS: 98 18:16:46 -385.317614 0.5148 BFGS: 99 18:16:48 -385.388647 0.5133 BFGS: 100 18:16:49 -385.459481 0.5118 BFGS: 101 18:16:51 -385.530114 0.5103 BFGS: 102 18:16:52 -385.600543 0.5088 BFGS: 103 18:16:54 -385.670767 0.5072 BFGS: 104 18:16:56 -385.740783 0.5057 BFGS: 105 18:16:57 -385.810590 0.5041 BFGS: 106 18:16:59 -385.880186 0.5025 BFGS: 107 18:17:00 -385.949568 0.5009 BFGS: 108 18:17:02 -386.018736 0.4993 BFGS: 109 18:17:03 -386.087687 0.4977 BFGS: 110 18:17:03 -386.156418 0.4961 BFGS: 111 18:17:03 -386.224930 0.4945 BFGS: 112 18:17:04 -386.293218 0.4928 BFGS: 113 18:17:04 -386.361283 0.4911 BFGS: 114 18:17:05 -386.429121 0.4895 BFGS: 115 18:17:05 -386.496732 0.4878 BFGS: 116 18:17:05 -386.564112 0.4861 BFGS: 117 18:17:06 -386.631262 0.4844 BFGS: 118 18:17:07 -386.698178 0.4827 BFGS: 119 18:17:07 -386.764858 0.4810 BFGS: 120 18:17:08 -386.831302 0.4792 BFGS: 121 18:17:09 -386.897507 0.4775 BFGS: 122 18:17:10 -386.963472 0.4757 BFGS: 123 18:17:10 -387.029194 0.4740 BFGS: 124 18:17:11 -387.094671 0.4722 BFGS: 125 18:17:11 -387.159903 0.4704 BFGS: 126 18:17:12 -387.224887 0.4686 BFGS: 127 18:17:12 -387.289621 0.4668 BFGS: 128 18:17:13 -387.354103 0.4650 BFGS: 129 18:17:13 -387.418332 0.4632 BFGS: 130 18:17:14 -387.482305 0.4613 BFGS: 131 18:17:15 -387.546021 0.4595 BFGS: 132 18:17:16 -387.609478 0.4576 BFGS: 133 18:17:17 -387.672674 0.4558 BFGS: 134 18:17:17 -387.735607 0.4539 BFGS: 135 18:17:18 -387.798275 0.4520 BFGS: 136 18:17:18 -387.860676 0.4501 BFGS: 137 18:17:19 -387.922808 0.4482 BFGS: 138 18:17:19 -387.984670 0.4463 BFGS: 139 18:17:20 -388.046258 0.4444 BFGS: 140 18:17:21 -388.107572 0.4424 BFGS: 141 18:17:22 -388.168609 0.4405 BFGS: 142 18:17:24 -388.229368 0.4385 BFGS: 143 18:17:25 -388.289845 0.4366 BFGS: 144 18:17:26 -388.350040 0.4346 BFGS: 145 18:17:28 -388.409950 0.4326 BFGS: 146 18:17:29 -388.469572 0.4306 BFGS: 147 18:17:29 -388.528906 0.4286 BFGS: 148 18:17:30 -388.587948 0.4266 BFGS: 149 18:17:31 -388.646697 0.4246 BFGS: 150 18:17:31 -388.705150 0.4225 BFGS: 151 18:17:32 -388.763305 0.4205 BFGS: 152 18:17:32 -388.821161 0.4184 BFGS: 153 18:17:33 -388.878715 0.4163 BFGS: 154 18:17:34 -388.935964 0.4142 BFGS: 155 18:17:35 -388.992907 0.4121 BFGS: 156 18:17:36 -389.049540 0.4100 BFGS: 157 18:17:36 -389.105863 0.4079 BFGS: 158 18:17:37 -389.161872 0.4058 BFGS: 159 18:17:38 -389.217566 0.4036 BFGS: 160 18:17:40 -389.272942 0.4015 BFGS: 161 18:17:42 -389.327997 0.3993 BFGS: 162 18:17:43 -389.382729 0.3971 BFGS: 163 18:17:43 -389.437137 0.3949 BFGS: 164 18:17:44 -389.491216 0.3927 BFGS: 165 18:17:45 -389.544966 0.3905 BFGS: 166 18:17:45 -389.598383 0.3883 BFGS: 167 18:17:46 -389.651465 0.3860 BFGS: 168 18:17:48 -389.704210 0.3838 BFGS: 169 18:17:49 -389.756615 0.3815 BFGS: 170 18:17:50 -389.808677 0.3792 BFGS: 171 18:17:50 -389.860394 0.3769 BFGS: 172 18:17:51 -389.911764 0.3746 BFGS: 173 18:17:51 -389.962783 0.3723 BFGS: 174 18:17:52 -390.013449 0.3699 BFGS: 175 18:17:53 -390.063760 0.3676 BFGS: 176 18:17:53 -390.113712 0.3652 BFGS: 177 18:17:54 -390.163304 0.3628 BFGS: 178 18:17:54 -390.212531 0.3604 BFGS: 179 18:17:55 -390.261393 0.3580 BFGS: 180 18:17:56 -390.309884 0.3556 BFGS: 181 18:17:56 -390.358004 0.3532 BFGS: 182 18:17:57 -390.405749 0.3507 BFGS: 183 18:17:57 -390.453116 0.3482 BFGS: 184 18:17:58 -390.500102 0.3457 BFGS: 185 18:17:59 -390.546704 0.3432 BFGS: 186 18:18:01 -390.592920 0.3407 BFGS: 187 18:18:02 -390.638747 0.3382 BFGS: 188 18:18:03 -390.684180 0.3356 BFGS: 189 18:18:03 -390.729218 0.3330 BFGS: 190 18:18:04 -390.773858 0.3304 BFGS: 191 18:18:07 -390.818095 0.3278 BFGS: 192 18:18:08 -390.861928 0.3252 BFGS: 193 18:18:10 -390.905353 0.3226 BFGS: 194 18:18:11 -390.948366 0.3199 BFGS: 195 18:18:12 -390.990965 0.3172 BFGS: 196 18:18:12 -391.033146 0.3145 BFGS: 197 18:18:13 -391.074905 0.3118 BFGS: 198 18:18:14 -391.116241 0.3090 BFGS: 199 18:18:14 -391.157149 0.3063 BFGS: 200 18:18:15 -391.197625 0.3035 BFGS: 201 18:18:15 -391.237668 0.3007 BFGS: 202 18:18:16 -391.277272 0.2979 BFGS: 203 18:18:16 -391.316434 0.2950 BFGS: 204 18:18:17 -391.355152 0.2922 BFGS: 205 18:18:17 -391.393421 0.2893 BFGS: 206 18:18:18 -391.431237 0.2864 BFGS: 207 18:18:18 -391.468598 0.2835 BFGS: 208 18:18:19 -391.505499 0.2805 BFGS: 209 18:18:19 -391.541937 0.2775 BFGS: 210 18:18:20 -391.577908 0.2745 BFGS: 211 18:18:21 -391.613407 0.2715 BFGS: 212 18:18:21 -391.648433 0.2684 BFGS: 213 18:18:22 -391.682979 0.2654 BFGS: 214 18:18:22 -391.717043 0.2623 BFGS: 215 18:18:23 -391.750620 0.2591 BFGS: 216 18:18:24 -391.783707 0.2560 BFGS: 217 18:18:24 -391.816299 0.2528 BFGS: 218 18:18:25 -391.848392 0.2496 BFGS: 219 18:18:25 -391.879982 0.2463 BFGS: 220 18:18:27 -391.911065 0.2431 BFGS: 221 18:18:27 -391.941637 0.2398 BFGS: 222 18:18:28 -391.971693 0.2364 BFGS: 223 18:18:29 -392.001228 0.2331 BFGS: 224 18:18:30 -392.030239 0.2297 BFGS: 225 18:18:31 -392.058721 0.2262 BFGS: 226 18:18:31 -392.086670 0.2228 BFGS: 227 18:18:32 -392.114080 0.2193 BFGS: 228 18:18:32 -392.140947 0.2157 BFGS: 229 18:18:33 -392.167266 0.2121 BFGS: 230 18:18:33 -392.193033 0.2085 BFGS: 231 18:18:34 -392.218243 0.2049 BFGS: 232 18:18:34 -392.242891 0.2012 BFGS: 233 18:18:35 -392.266972 0.1974 BFGS: 234 18:18:35 -392.290480 0.1937 BFGS: 235 18:18:36 -392.313411 0.1898 BFGS: 236 18:18:36 -392.335760 0.1860 BFGS: 237 18:18:37 -392.357520 0.1821 BFGS: 238 18:18:37 -392.378688 0.1781 BFGS: 239 18:18:38 -392.399256 0.1741 BFGS: 240 18:18:38 -392.419221 0.1700 BFGS: 241 18:18:38 -392.438576 0.1659 BFGS: 242 18:18:39 -392.457315 0.1617 BFGS: 243 18:18:39 -392.475433 0.1574 BFGS: 244 18:18:40 -392.492923 0.1531 BFGS: 245 18:18:40 -392.509780 0.1487 BFGS: 246 18:18:41 -392.525997 0.1443 BFGS: 247 18:18:41 -392.541569 0.1398 BFGS: 248 18:18:42 -392.556488 0.1352 BFGS: 249 18:18:42 -392.570748 0.1305 BFGS: 250 18:18:43 -392.584342 0.1258 BFGS: 251 18:18:44 -392.597264 0.1209 BFGS: 252 18:18:44 -392.609506 0.1160 BFGS: 253 18:18:44 -392.621061 0.1109 BFGS: 254 18:18:45 -392.631922 0.1058 BFGS: 255 18:18:45 -392.642078 0.1004 BFGS: 256 18:18:46 -392.651528 0.0951 BFGS: 257 18:18:47 -392.660251 0.0893 BFGS: 258 18:18:47 -392.668261 0.0842 BFGS: 259 18:18:47 -392.675503 0.0769 BFGS: 260 18:18:48 -392.682057 0.0740 BFGS: 261 18:18:48 -392.687732 0.0611 BFGS: 262 18:18:49 -392.692812 0.0668 BFGS: 263 18:18:49 -392.696925 0.0478 BFGS: 264 18:18:50 -392.700380 0.0476 BFGS: 265 18:18:50 -392.702958 0.0364 BFGS: 266 18:18:50 -392.704734 0.0298 BFGS: 267 18:18:51 -392.705648 0.0185 BFGS: 268 18:18:51 -392.705798 0.0137 BFGS: 269 18:18:52 -392.705852 0.0099 BFGS: 270 18:18:52 -392.705965 0.0021 BFGS: 271 18:18:53 -392.705988 0.0014 BFGS: 272 18:18:53 -392.705991 0.0006 BFGS: 273 18:18:54 -392.705991 0.0004 BFGS: 274 18:18:55 -392.705991 0.0001 BFGS: 275 18:18:56 -392.705991 0.0000 BFGS: 276 18:18:56 -392.705991 0.0000 BFGS: 277 18:18:56 -392.705991 0.0000 BFGS: 278 18:18:57 -392.705991 0.0000 BFGS: 279 18:18:57 -392.705991 0.0000 BFGS: 280 18:18:58 -392.705991 0.0000 Minimization converged after 280 steps. Maximum force component: 5.257120024078963e-09 eV/Angstrom Maximum stress component: 8.43627849368966e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 5.77857053e-33] [3.38932072e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.68585127e-32] [5.00000000e-01 7.27981232e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [8.83572915e-01 8.83572915e-01 8.83572915e-01] [1.16427085e-01 6.16427085e-01 3.83572915e-01] [6.16427085e-01 3.83572915e-01 1.16427085e-01] [3.83572915e-01 1.16427085e-01 6.16427085e-01] [6.33572915e-01 1.33572915e-01 8.66427085e-01] [3.66427085e-01 3.66427085e-01 3.66427085e-01] [1.33572915e-01 8.66427085e-01 6.33572915e-01] [8.66427085e-01 6.33572915e-01 1.33572915e-01] [1.33572915e-01 6.33572915e-01 8.66427085e-01] [6.33572915e-01 8.66427085e-01 1.33572915e-01] [8.66427085e-01 1.33572915e-01 6.33572915e-01] [6.16427085e-01 1.16427085e-01 3.83572915e-01] [1.16427085e-01 3.83572915e-01 6.16427085e-01] [3.83572915e-01 6.16427085e-01 1.16427085e-01] [8.83572915e-01 3.83572915e-01 3.83572915e-01] [1.16427085e-01 1.16427085e-01 8.83572915e-01] [6.16427085e-01 8.83572915e-01 6.16427085e-01] [6.33572915e-01 6.33572915e-01 3.66427085e-01] [3.66427085e-01 8.66427085e-01 8.66427085e-01] [1.33572915e-01 3.66427085e-01 1.33572915e-01] [1.33572915e-01 1.33572915e-01 3.66427085e-01] [6.33572915e-01 3.66427085e-01 6.33572915e-01] [6.16427085e-01 6.16427085e-01 8.83572915e-01] [1.16427085e-01 8.83572915e-01 1.16427085e-01] [3.83572915e-01 8.83572915e-01 3.83572915e-01] [8.83572915e-01 1.16427085e-01 1.16427085e-01] [8.66427085e-01 3.66427085e-01 8.66427085e-01] [3.66427085e-01 6.33572915e-01 6.33572915e-01] [3.66427085e-01 1.33572915e-01 1.33572915e-01] [8.83572915e-01 6.16427085e-01 6.16427085e-01] [3.83572915e-01 3.83572915e-01 8.83572915e-01] [8.66427085e-01 8.66427085e-01 3.66427085e-01] [4.11440016e-01 4.11440016e-01 2.44437626e-01] [5.88559984e-01 8.85599835e-02 7.44437626e-01] [8.85599835e-02 9.11440016e-01 7.55562374e-01] [9.11440016e-01 5.88559984e-01 2.55562374e-01] [2.44437626e-01 4.11440016e-01 4.11440016e-01] [7.44437626e-01 5.88559984e-01 8.85599835e-02] [7.55562374e-01 8.85599835e-02 9.11440016e-01] [2.55562374e-01 9.11440016e-01 5.88559984e-01] [4.11440016e-01 2.44437626e-01 4.11440016e-01] [8.85599835e-02 7.44437626e-01 5.88559984e-01] [9.11440016e-01 7.55562374e-01 8.85599835e-02] [5.88559984e-01 2.55562374e-01 9.11440016e-01] [1.61440016e-01 6.61440016e-01 5.05562374e-01] [8.38559984e-01 8.38559984e-01 5.56237435e-03] [6.61440016e-01 3.38559984e-01 9.94437626e-01] [3.38559984e-01 1.61440016e-01 4.94437626e-01] [1.61440016e-01 4.94437626e-01 3.38559984e-01] [3.38559984e-01 9.94437626e-01 6.61440016e-01] [8.38559984e-01 5.56237435e-03 8.38559984e-01] [6.61440016e-01 5.05562374e-01 1.61440016e-01] [9.94437626e-01 6.61440016e-01 3.38559984e-01] [4.94437626e-01 3.38559984e-01 1.61440016e-01] [5.05562374e-01 1.61440016e-01 6.61440016e-01] [5.56237435e-03 8.38559984e-01 8.38559984e-01] [6.61440016e-01 1.61440016e-01 5.05562374e-01] [1.61440016e-01 3.38559984e-01 4.94437626e-01] [3.38559984e-01 6.61440016e-01 9.94437626e-01] [5.05562374e-01 6.61440016e-01 1.61440016e-01] [4.94437626e-01 1.61440016e-01 3.38559984e-01] [9.94437626e-01 3.38559984e-01 6.61440016e-01] [1.61440016e-01 5.05562374e-01 6.61440016e-01] [3.38559984e-01 4.94437626e-01 1.61440016e-01] [6.61440016e-01 9.94437626e-01 3.38559984e-01] [8.85599835e-02 5.88559984e-01 7.44437626e-01] [5.88559984e-01 9.11440016e-01 2.55562374e-01] [9.11440016e-01 8.85599835e-02 7.55562374e-01] [8.85599835e-02 7.55562374e-01 9.11440016e-01] [9.11440016e-01 2.55562374e-01 5.88559984e-01] [5.88559984e-01 7.44437626e-01 8.85599835e-02] [2.55562374e-01 5.88559984e-01 9.11440016e-01] [7.55562374e-01 9.11440016e-01 8.85599835e-02] [7.44437626e-01 8.85599835e-02 5.88559984e-01] [4.11440016e-01 9.11440016e-01 7.44437626e-01] [5.88559984e-01 5.88559984e-01 2.44437626e-01] [8.85599835e-02 4.11440016e-01 2.55562374e-01] [2.44437626e-01 9.11440016e-01 9.11440016e-01] [7.55562374e-01 5.88559984e-01 4.11440016e-01] [2.55562374e-01 4.11440016e-01 8.85599835e-02] [4.11440016e-01 7.44437626e-01 9.11440016e-01] [8.85599835e-02 2.44437626e-01 8.85599835e-02] [5.88559984e-01 7.55562374e-01 4.11440016e-01] [1.61440016e-01 1.61440016e-01 5.56237435e-03] [8.38559984e-01 3.38559984e-01 5.05562374e-01] [6.61440016e-01 8.38559984e-01 4.94437626e-01] [1.61440016e-01 9.94437626e-01 8.38559984e-01] [8.38559984e-01 5.05562374e-01 3.38559984e-01] [6.61440016e-01 5.56237435e-03 6.61440016e-01] [9.94437626e-01 1.61440016e-01 8.38559984e-01] [4.94437626e-01 8.38559984e-01 6.61440016e-01] [5.56237435e-03 3.38559984e-01 3.38559984e-01] [6.61440016e-01 6.61440016e-01 5.56237435e-03] [1.61440016e-01 8.38559984e-01 9.94437626e-01] [4.94437626e-01 6.61440016e-01 8.38559984e-01] [9.94437626e-01 8.38559984e-01 1.61440016e-01] [1.61440016e-01 5.56237435e-03 1.61440016e-01] [6.61440016e-01 4.94437626e-01 8.38559984e-01] [8.85599835e-02 8.85599835e-02 2.44437626e-01] [5.88559984e-01 4.11440016e-01 7.55562374e-01] [8.85599835e-02 2.55562374e-01 4.11440016e-01] [5.88559984e-01 2.44437626e-01 5.88559984e-01] [2.55562374e-01 8.85599835e-02 4.11440016e-01] [7.55562374e-01 4.11440016e-01 5.88559984e-01] [9.11440016e-01 4.11440016e-01 7.44437626e-01] [4.11440016e-01 5.88559984e-01 7.55562374e-01] [7.44437626e-01 4.11440016e-01 9.11440016e-01] [2.44437626e-01 5.88559984e-01 5.88559984e-01] [9.11440016e-01 2.44437626e-01 9.11440016e-01] [4.11440016e-01 7.55562374e-01 5.88559984e-01] [3.38559984e-01 8.38559984e-01 5.05562374e-01] [8.38559984e-01 1.61440016e-01 9.94437626e-01] [8.38559984e-01 9.94437626e-01 1.61440016e-01] [3.38559984e-01 5.56237435e-03 3.38559984e-01] [5.56237435e-03 1.61440016e-01 1.61440016e-01] [5.05562374e-01 8.38559984e-01 3.38559984e-01] [8.38559984e-01 6.61440016e-01 4.94437626e-01] [5.56237435e-03 6.61440016e-01 6.61440016e-01] [8.38559984e-01 4.94437626e-01 6.61440016e-01] [4.11440016e-01 8.85599835e-02 2.55562374e-01] [4.11440016e-01 2.55562374e-01 8.85599835e-02] [2.44437626e-01 8.85599835e-02 8.85599835e-02] [9.11440016e-01 9.11440016e-01 2.44437626e-01] [7.44437626e-01 9.11440016e-01 4.11440016e-01] [9.11440016e-01 7.44437626e-01 4.11440016e-01] [3.38559984e-01 3.38559984e-01 5.56237435e-03] [3.38559984e-01 5.05562374e-01 8.38559984e-01] [5.05562374e-01 3.38559984e-01 8.38559984e-01]] cellpar = Cell([[16.08510431933455, 2.215090404717166e-31, 1.3139093666683837e-32], [-8.747314112661016e-32, 16.08510431933455, -1.0804218474667223e-17], [-3.632629991376473e-33, -1.0804218474667295e-17, 16.08510431933455]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 -9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [-9.27612992e-10 9.27612992e-10 9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [-9.27612992e-10 9.27612992e-10 9.27612992e-10] [-9.27612992e-10 -9.27612992e-10 -9.27612992e-10] [ 9.27612992e-10 9.27612992e-10 9.27612992e-10] [ 2.15178761e-09 2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 5.25712002e-09] [-5.25712002e-09 2.15178761e-09 2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 5.25712002e-09] [-2.15178761e-09 -2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 -5.25712002e-09] [ 2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 2.15178761e-09] [-2.15178761e-09 5.25712002e-09 -2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 2.15178761e-09] [-5.25712002e-09 2.15178761e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 -5.25712002e-09] [ 5.25712002e-09 2.15178761e-09 2.15178761e-09] [-5.25712002e-09 2.15178761e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 5.25712002e-09] [-2.15178761e-09 5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 5.25712002e-09] [-5.25712002e-09 2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 5.25712002e-09] [-2.15178761e-09 -2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [ 2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 5.25712002e-09 -2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 2.15178761e-09] [-5.25712002e-09 2.15178761e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-5.25712002e-09 2.15178761e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 -2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 2.15178761e-09 5.25712002e-09] [-2.15178761e-09 5.25712002e-09 2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 -2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 -5.25712002e-09] [ 2.15178761e-09 -2.15178761e-09 5.25712002e-09] [-5.25712002e-09 2.15178761e-09 2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 5.25712002e-09 -2.15178761e-09] [-2.15178761e-09 -2.15178761e-09 5.25712002e-09] [-2.15178761e-09 2.15178761e-09 -5.25712002e-09] [-2.15178761e-09 -5.25712002e-09 2.15178761e-09] [-2.15178761e-09 5.25712002e-09 -2.15178761e-09] [ 5.25712002e-09 2.15178761e-09 2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [-2.15178761e-09 2.15178761e-09 -5.25712002e-09] [ 5.25712002e-09 2.15178761e-09 2.15178761e-09] [-2.15178761e-09 -5.25712002e-09 2.15178761e-09] [ 2.15178761e-09 -2.15178761e-09 5.25712002e-09] [ 2.15178761e-09 5.25712002e-09 -2.15178761e-09] [-5.25712002e-09 -2.15178761e-09 -2.15178761e-09] [ 2.15178761e-09 2.15178761e-09 -5.25712002e-09] [-5.25712002e-09 2.15178761e-09 2.15178761e-09] [ 2.15178761e-09 -5.25712002e-09 2.15178761e-09] [-2.15178761e-09 -2.15178761e-09 5.25712002e-09] [-2.15178761e-09 5.25712002e-09 -2.15178761e-09] [ 5.25712002e-09 -2.15178761e-09 -2.15178761e-09]] stress = [-8.43627849e-11 -8.43627849e-11 -8.43627849e-11 2.14928238e-27 -4.06528883e-33 -1.30473035e-51] energy per atom = -2.8875440546902236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0