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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 17:11:38 -256.842185 9.2372 BFGS: 1 17:11:38 -285.801914 8.1895 BFGS: 2 17:11:38 -306.819643 6.1621 BFGS: 3 17:11:39 -323.925139 4.2493 BFGS: 4 17:11:39 -337.666205 2.2067 BFGS: 5 17:11:39 -344.527617 1.3994 BFGS: 6 17:11:39 -347.602802 1.6946 BFGS: 7 17:11:39 -350.017912 1.9434 BFGS: 8 17:11:39 -352.385868 2.0940 BFGS: 9 17:11:40 -354.730622 2.1408 BFGS: 10 17:11:40 -357.034231 2.1708 BFGS: 11 17:11:40 -359.322873 2.1871 BFGS: 12 17:11:40 -361.596576 2.1901 BFGS: 13 17:11:40 -363.843125 2.1796 BFGS: 14 17:11:40 -366.042934 2.1559 BFGS: 15 17:11:41 -368.172352 2.1192 BFGS: 16 17:11:41 -370.206693 2.0699 BFGS: 17 17:11:41 -372.122813 2.0083 BFGS: 18 17:11:41 -373.901153 1.9350 BFGS: 19 17:11:41 -375.527252 1.8503 BFGS: 20 17:11:41 -376.992847 1.7548 BFGS: 21 17:11:41 -377.942971 1.3048 BFGS: 22 17:11:42 -378.959537 0.9450 BFGS: 23 17:11:42 -379.176325 0.8275 BFGS: 24 17:11:42 -379.425165 0.7804 BFGS: 25 17:11:42 -379.563871 0.8363 BFGS: 26 17:11:42 -379.956127 0.8362 BFGS: 27 17:11:42 -380.183964 0.7336 BFGS: 28 17:11:42 -380.308284 0.5834 BFGS: 29 17:11:42 -380.353764 0.4435 BFGS: 30 17:11:42 -380.375572 0.3897 BFGS: 31 17:11:43 -380.429306 0.3000 BFGS: 32 17:11:43 -380.482104 0.2619 BFGS: 33 17:11:43 -380.539225 0.3088 BFGS: 34 17:11:43 -380.600130 0.3437 BFGS: 35 17:11:43 -380.663886 0.3710 BFGS: 36 17:11:44 -380.729793 0.3933 BFGS: 37 17:11:44 -380.797362 0.4118 BFGS: 38 17:11:44 -380.866249 0.4277 BFGS: 39 17:11:44 -380.936206 0.4414 BFGS: 40 17:11:44 -381.007048 0.4535 BFGS: 41 17:11:45 -381.078632 0.4641 BFGS: 42 17:11:45 -381.150850 0.4735 BFGS: 43 17:11:45 -381.223610 0.4819 BFGS: 44 17:11:45 -381.296842 0.4894 BFGS: 45 17:11:45 -381.370484 0.4961 BFGS: 46 17:11:45 -381.444486 0.5022 BFGS: 47 17:11:46 -381.518802 0.5076 BFGS: 48 17:11:46 -381.593395 0.5125 BFGS: 49 17:11:46 -381.668229 0.5170 BFGS: 50 17:11:46 -381.743276 0.5209 BFGS: 51 17:11:46 -381.818507 0.5244 BFGS: 52 17:11:46 -381.893897 0.5276 BFGS: 53 17:11:46 -381.969424 0.5304 BFGS: 54 17:11:47 -382.045067 0.5329 BFGS: 55 17:11:47 -382.120805 0.5351 BFGS: 56 17:11:47 -382.196621 0.5371 BFGS: 57 17:11:47 -382.272498 0.5388 BFGS: 58 17:11:47 -382.348420 0.5402 BFGS: 59 17:11:47 -382.424373 0.5415 BFGS: 60 17:11:47 -382.500341 0.5425 BFGS: 61 17:11:47 -382.576314 0.5434 BFGS: 62 17:11:48 -382.652277 0.5441 BFGS: 63 17:11:48 -382.728220 0.5446 BFGS: 64 17:11:48 -382.804131 0.5450 BFGS: 65 17:11:48 -382.880001 0.5452 BFGS: 66 17:11:48 -382.955820 0.5454 BFGS: 67 17:11:48 -383.031578 0.5454 BFGS: 68 17:11:48 -383.107267 0.5453 BFGS: 69 17:11:48 -383.182879 0.5450 BFGS: 70 17:11:48 -383.258406 0.5447 BFGS: 71 17:11:49 -383.333842 0.5443 BFGS: 72 17:11:49 -383.409178 0.5439 BFGS: 73 17:11:49 -383.484409 0.5433 BFGS: 74 17:11:49 -383.559530 0.5427 BFGS: 75 17:11:49 -383.634533 0.5420 BFGS: 76 17:11:49 -383.709413 0.5412 BFGS: 77 17:11:49 -383.784166 0.5404 BFGS: 78 17:11:49 -383.858787 0.5396 BFGS: 79 17:11:49 -383.933270 0.5386 BFGS: 80 17:11:50 -384.007612 0.5377 BFGS: 81 17:11:50 -384.081808 0.5367 BFGS: 82 17:11:50 -384.155855 0.5356 BFGS: 83 17:11:50 -384.229748 0.5345 BFGS: 84 17:11:50 -384.303484 0.5334 BFGS: 85 17:11:50 -384.377060 0.5322 BFGS: 86 17:11:50 -384.450471 0.5310 BFGS: 87 17:11:50 -384.523716 0.5298 BFGS: 88 17:11:51 -384.596791 0.5286 BFGS: 89 17:11:51 -384.669693 0.5273 BFGS: 90 17:11:51 -384.742420 0.5260 BFGS: 91 17:11:51 -384.814968 0.5247 BFGS: 92 17:11:51 -384.887335 0.5233 BFGS: 93 17:11:51 -384.959518 0.5219 BFGS: 94 17:11:51 -385.031516 0.5206 BFGS: 95 17:11:51 -385.103325 0.5191 BFGS: 96 17:11:51 -385.174944 0.5177 BFGS: 97 17:11:52 -385.246369 0.5163 BFGS: 98 17:11:52 -385.317600 0.5148 BFGS: 99 17:11:52 -385.388633 0.5133 BFGS: 100 17:11:52 -385.459467 0.5118 BFGS: 101 17:11:52 -385.530100 0.5103 BFGS: 102 17:11:53 -385.600529 0.5088 BFGS: 103 17:11:53 -385.670753 0.5072 BFGS: 104 17:11:53 -385.740769 0.5057 BFGS: 105 17:11:53 -385.810576 0.5041 BFGS: 106 17:11:53 -385.880172 0.5025 BFGS: 107 17:11:53 -385.949555 0.5009 BFGS: 108 17:11:54 -386.018722 0.4993 BFGS: 109 17:11:54 -386.087673 0.4977 BFGS: 110 17:11:54 -386.156405 0.4961 BFGS: 111 17:11:54 -386.224916 0.4945 BFGS: 112 17:11:54 -386.293205 0.4928 BFGS: 113 17:11:54 -386.361269 0.4911 BFGS: 114 17:11:55 -386.429107 0.4895 BFGS: 115 17:11:55 -386.496718 0.4878 BFGS: 116 17:11:55 -386.564099 0.4861 BFGS: 117 17:11:55 -386.631248 0.4844 BFGS: 118 17:11:55 -386.698164 0.4827 BFGS: 119 17:11:55 -386.764845 0.4810 BFGS: 120 17:11:55 -386.831288 0.4792 BFGS: 121 17:11:55 -386.897493 0.4775 BFGS: 122 17:11:56 -386.963458 0.4757 BFGS: 123 17:11:56 -387.029180 0.4740 BFGS: 124 17:11:56 -387.094658 0.4722 BFGS: 125 17:11:56 -387.159889 0.4704 BFGS: 126 17:11:56 -387.224873 0.4686 BFGS: 127 17:11:56 -387.289607 0.4668 BFGS: 128 17:11:56 -387.354089 0.4650 BFGS: 129 17:11:56 -387.418318 0.4632 BFGS: 130 17:11:56 -387.482291 0.4613 BFGS: 131 17:11:57 -387.546007 0.4595 BFGS: 132 17:11:57 -387.609464 0.4576 BFGS: 133 17:11:57 -387.672660 0.4558 BFGS: 134 17:11:57 -387.735593 0.4539 BFGS: 135 17:11:57 -387.798261 0.4520 BFGS: 136 17:11:57 -387.860662 0.4501 BFGS: 137 17:11:57 -387.922794 0.4482 BFGS: 138 17:11:57 -387.984656 0.4463 BFGS: 139 17:11:58 -388.046245 0.4444 BFGS: 140 17:11:58 -388.107559 0.4424 BFGS: 141 17:11:58 -388.168596 0.4405 BFGS: 142 17:11:58 -388.229354 0.4385 BFGS: 143 17:11:58 -388.289832 0.4366 BFGS: 144 17:11:58 -388.350026 0.4346 BFGS: 145 17:11:58 -388.409936 0.4326 BFGS: 146 17:11:58 -388.469558 0.4306 BFGS: 147 17:11:58 -388.528892 0.4286 BFGS: 148 17:11:59 -388.587934 0.4266 BFGS: 149 17:11:59 -388.646683 0.4246 BFGS: 150 17:11:59 -388.705136 0.4225 BFGS: 151 17:11:59 -388.763292 0.4205 BFGS: 152 17:11:59 -388.821147 0.4184 BFGS: 153 17:11:59 -388.878701 0.4163 BFGS: 154 17:11:59 -388.935950 0.4142 BFGS: 155 17:11:59 -388.992893 0.4121 BFGS: 156 17:12:00 -389.049527 0.4100 BFGS: 157 17:12:00 -389.105849 0.4079 BFGS: 158 17:12:00 -389.161859 0.4058 BFGS: 159 17:12:00 -389.217552 0.4036 BFGS: 160 17:12:00 -389.272928 0.4015 BFGS: 161 17:12:00 -389.327983 0.3993 BFGS: 162 17:12:00 -389.382716 0.3971 BFGS: 163 17:12:00 -389.437123 0.3949 BFGS: 164 17:12:00 -389.491203 0.3927 BFGS: 165 17:12:01 -389.544952 0.3905 BFGS: 166 17:12:01 -389.598369 0.3883 BFGS: 167 17:12:01 -389.651452 0.3860 BFGS: 168 17:12:01 -389.704196 0.3838 BFGS: 169 17:12:01 -389.756601 0.3815 BFGS: 170 17:12:01 -389.808664 0.3792 BFGS: 171 17:12:01 -389.860381 0.3769 BFGS: 172 17:12:01 -389.911750 0.3746 BFGS: 173 17:12:01 -389.962770 0.3723 BFGS: 174 17:12:01 -390.013436 0.3699 BFGS: 175 17:12:02 -390.063746 0.3676 BFGS: 176 17:12:02 -390.113699 0.3652 BFGS: 177 17:12:02 -390.163290 0.3628 BFGS: 178 17:12:02 -390.212518 0.3604 BFGS: 179 17:12:02 -390.261379 0.3580 BFGS: 180 17:12:02 -390.309871 0.3556 BFGS: 181 17:12:02 -390.357990 0.3532 BFGS: 182 17:12:02 -390.405735 0.3507 BFGS: 183 17:12:03 -390.453102 0.3482 BFGS: 184 17:12:03 -390.500088 0.3457 BFGS: 185 17:12:03 -390.546691 0.3432 BFGS: 186 17:12:03 -390.592907 0.3407 BFGS: 187 17:12:03 -390.638733 0.3382 BFGS: 188 17:12:03 -390.684167 0.3356 BFGS: 189 17:12:03 -390.729205 0.3330 BFGS: 190 17:12:03 -390.773844 0.3304 BFGS: 191 17:12:03 -390.818082 0.3278 BFGS: 192 17:12:04 -390.861914 0.3252 BFGS: 193 17:12:04 -390.905339 0.3226 BFGS: 194 17:12:04 -390.948352 0.3199 BFGS: 195 17:12:04 -390.990951 0.3172 BFGS: 196 17:12:05 -391.033132 0.3145 BFGS: 197 17:12:05 -391.074892 0.3118 BFGS: 198 17:12:05 -391.116227 0.3090 BFGS: 199 17:12:05 -391.157135 0.3063 BFGS: 200 17:12:05 -391.197612 0.3035 BFGS: 201 17:12:06 -391.237654 0.3007 BFGS: 202 17:12:06 -391.277258 0.2979 BFGS: 203 17:12:06 -391.316421 0.2950 BFGS: 204 17:12:06 -391.355138 0.2922 BFGS: 205 17:12:06 -391.393407 0.2893 BFGS: 206 17:12:07 -391.431224 0.2864 BFGS: 207 17:12:07 -391.468584 0.2835 BFGS: 208 17:12:07 -391.505486 0.2805 BFGS: 209 17:12:07 -391.541923 0.2775 BFGS: 210 17:12:07 -391.577894 0.2745 BFGS: 211 17:12:08 -391.613394 0.2715 BFGS: 212 17:12:08 -391.648419 0.2684 BFGS: 213 17:12:08 -391.682966 0.2654 BFGS: 214 17:12:08 -391.717029 0.2623 BFGS: 215 17:12:08 -391.750607 0.2591 BFGS: 216 17:12:09 -391.783693 0.2560 BFGS: 217 17:12:09 -391.816286 0.2528 BFGS: 218 17:12:09 -391.848379 0.2496 BFGS: 219 17:12:09 -391.879969 0.2463 BFGS: 220 17:12:09 -391.911052 0.2431 BFGS: 221 17:12:09 -391.941624 0.2398 BFGS: 222 17:12:10 -391.971679 0.2364 BFGS: 223 17:12:10 -392.001215 0.2331 BFGS: 224 17:12:10 -392.030226 0.2297 BFGS: 225 17:12:10 -392.058708 0.2262 BFGS: 226 17:12:10 -392.086656 0.2228 BFGS: 227 17:12:10 -392.114066 0.2193 BFGS: 228 17:12:11 -392.140934 0.2157 BFGS: 229 17:12:11 -392.167253 0.2121 BFGS: 230 17:12:11 -392.193020 0.2085 BFGS: 231 17:12:11 -392.218230 0.2049 BFGS: 232 17:12:11 -392.242878 0.2012 BFGS: 233 17:12:12 -392.266958 0.1974 BFGS: 234 17:12:12 -392.290467 0.1937 BFGS: 235 17:12:12 -392.313398 0.1898 BFGS: 236 17:12:12 -392.335746 0.1860 BFGS: 237 17:12:12 -392.357507 0.1821 BFGS: 238 17:12:13 -392.378674 0.1781 BFGS: 239 17:12:13 -392.399243 0.1741 BFGS: 240 17:12:13 -392.419208 0.1700 BFGS: 241 17:12:13 -392.438562 0.1659 BFGS: 242 17:12:13 -392.457302 0.1617 BFGS: 243 17:12:13 -392.475419 0.1574 BFGS: 244 17:12:13 -392.492910 0.1531 BFGS: 245 17:12:14 -392.509767 0.1487 BFGS: 246 17:12:14 -392.525984 0.1443 BFGS: 247 17:12:14 -392.541556 0.1398 BFGS: 248 17:12:14 -392.556475 0.1352 BFGS: 249 17:12:14 -392.570735 0.1305 BFGS: 250 17:12:14 -392.584329 0.1257 BFGS: 251 17:12:14 -392.597251 0.1209 BFGS: 252 17:12:14 -392.609493 0.1159 BFGS: 253 17:12:15 -392.621048 0.1109 BFGS: 254 17:12:15 -392.631907 0.1057 BFGS: 255 17:12:15 -392.642067 0.1005 BFGS: 256 17:12:15 -392.651511 0.0949 BFGS: 257 17:12:15 -392.660245 0.0897 BFGS: 258 17:12:15 -392.668233 0.0832 BFGS: 259 17:12:15 -392.675519 0.0790 BFGS: 260 17:12:15 -392.681986 0.0693 BFGS: 261 17:12:16 -392.687817 0.0709 BFGS: 262 17:12:16 -392.692672 0.0524 BFGS: 263 17:12:16 -392.696976 0.0568 BFGS: 264 17:12:16 -392.700342 0.0433 BFGS: 265 17:12:16 -392.702953 0.0386 BFGS: 266 17:12:16 -392.704717 0.0284 BFGS: 267 17:12:16 -392.705637 0.0198 BFGS: 268 17:12:17 -392.705785 0.0128 BFGS: 269 17:12:17 -392.705839 0.0101 BFGS: 270 17:12:17 -392.705952 0.0022 BFGS: 271 17:12:17 -392.705975 0.0007 BFGS: 272 17:12:18 -392.705978 0.0008 BFGS: 273 17:12:18 -392.705978 0.0003 BFGS: 274 17:12:18 -392.705978 0.0001 BFGS: 275 17:12:18 -392.705978 0.0000 BFGS: 276 17:12:18 -392.705978 0.0000 BFGS: 277 17:12:19 -392.705978 0.0000 BFGS: 278 17:12:19 -392.705978 0.0000 BFGS: 279 17:12:19 -392.705978 0.0000 Minimization converged after 279 steps. Maximum force component: 5.619486458280854e-09 eV/Angstrom Maximum stress component: 2.075801539775113e-10 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 1.65214797e-32 1.80779701e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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 8.85599836e-02 7.44437626e-01] [8.85599836e-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 8.85599836e-02] [7.55562374e-01 8.85599836e-02 9.11440016e-01] [2.55562374e-01 9.11440016e-01 5.88559984e-01] [4.11440016e-01 2.44437626e-01 4.11440016e-01] [8.85599836e-02 7.44437626e-01 5.88559984e-01] [9.11440016e-01 7.55562374e-01 8.85599836e-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 5.56237440e-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 5.56237440e-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] [5.56237440e-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] [8.85599836e-02 5.88559984e-01 7.44437626e-01] [5.88559984e-01 9.11440016e-01 2.55562374e-01] [9.11440016e-01 8.85599836e-02 7.55562374e-01] [8.85599836e-02 7.55562374e-01 9.11440016e-01] [9.11440016e-01 2.55562374e-01 5.88559984e-01] [5.88559984e-01 7.44437626e-01 8.85599836e-02] [2.55562374e-01 5.88559984e-01 9.11440016e-01] [7.55562374e-01 9.11440016e-01 8.85599836e-02] [7.44437626e-01 8.85599836e-02 5.88559984e-01] [4.11440016e-01 9.11440016e-01 7.44437626e-01] [5.88559984e-01 5.88559984e-01 2.44437626e-01] [8.85599836e-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 8.85599836e-02] [4.11440016e-01 7.44437626e-01 9.11440016e-01] [8.85599836e-02 2.44437626e-01 8.85599836e-02] [5.88559984e-01 7.55562374e-01 4.11440016e-01] [1.61440016e-01 1.61440016e-01 5.56237440e-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 5.56237440e-03 6.61440016e-01] [9.94437626e-01 1.61440016e-01 8.38559984e-01] [4.94437626e-01 8.38559984e-01 6.61440016e-01] [5.56237440e-03 3.38559984e-01 3.38559984e-01] [6.61440016e-01 6.61440016e-01 5.56237440e-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 5.56237440e-03 1.61440016e-01] [6.61440016e-01 4.94437626e-01 8.38559984e-01] [8.85599836e-02 8.85599836e-02 2.44437626e-01] [5.88559984e-01 4.11440016e-01 7.55562374e-01] [8.85599836e-02 2.55562374e-01 4.11440016e-01] [5.88559984e-01 2.44437626e-01 5.88559984e-01] [2.55562374e-01 8.85599836e-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 5.56237440e-03 3.38559984e-01] [5.56237440e-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] [5.56237440e-03 6.61440016e-01 6.61440016e-01] [8.38559984e-01 4.94437626e-01 6.61440016e-01] [4.11440016e-01 8.85599836e-02 2.55562374e-01] [4.11440016e-01 2.55562374e-01 8.85599836e-02] [2.44437626e-01 8.85599836e-02 8.85599836e-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 5.56237440e-03] [3.38559984e-01 5.05562374e-01 8.38559984e-01] [5.05562374e-01 3.38559984e-01 8.38559984e-01]] cellpar = Cell([[16.085104405225064, 2.2610960528542255e-32, 8.581735351401778e-32], [-8.965669008851055e-33, 16.085104405225064, -1.2559473885859953e-17], [-8.638308918345398e-32, -1.255947388585972e-17, 16.085104405225064]]) 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] [-1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 -1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [-1.14323139e-09 1.14323139e-09 1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [-1.14323139e-09 1.14323139e-09 1.14323139e-09] [-1.14323139e-09 -1.14323139e-09 -1.14323139e-09] [ 1.14323139e-09 1.14323139e-09 1.14323139e-09] [ 4.44922889e-09 4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 5.61948646e-09] [-5.61948646e-09 4.44922889e-09 4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 5.61948646e-09] [-4.44922889e-09 -4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 -5.61948646e-09] [ 4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 4.44922889e-09] [-4.44922889e-09 5.61948646e-09 -4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 4.44922889e-09] [-5.61948646e-09 4.44922889e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 -5.61948646e-09] [ 5.61948646e-09 4.44922889e-09 4.44922889e-09] [-5.61948646e-09 4.44922889e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 5.61948646e-09] [-4.44922889e-09 5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 5.61948646e-09] [-5.61948646e-09 4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 5.61948646e-09] [-4.44922889e-09 -4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [ 4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 5.61948646e-09 -4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 4.44922889e-09] [-5.61948646e-09 4.44922889e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-5.61948646e-09 4.44922889e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 -4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 4.44922889e-09 5.61948646e-09] [-4.44922889e-09 5.61948646e-09 4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 -4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 -5.61948646e-09] [ 4.44922889e-09 -4.44922889e-09 5.61948646e-09] [-5.61948646e-09 4.44922889e-09 4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 5.61948646e-09 -4.44922889e-09] [-4.44922889e-09 -4.44922889e-09 5.61948646e-09] [-4.44922889e-09 4.44922889e-09 -5.61948646e-09] [-4.44922889e-09 -5.61948646e-09 4.44922889e-09] [-4.44922889e-09 5.61948646e-09 -4.44922889e-09] [ 5.61948646e-09 4.44922889e-09 4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [-4.44922889e-09 4.44922889e-09 -5.61948646e-09] [ 5.61948646e-09 4.44922889e-09 4.44922889e-09] [-4.44922889e-09 -5.61948646e-09 4.44922889e-09] [ 4.44922889e-09 -4.44922889e-09 5.61948646e-09] [ 4.44922889e-09 5.61948646e-09 -4.44922889e-09] [-5.61948646e-09 -4.44922889e-09 -4.44922889e-09] [ 4.44922889e-09 4.44922889e-09 -5.61948646e-09] [-5.61948646e-09 4.44922889e-09 4.44922889e-09] [ 4.44922889e-09 -5.61948646e-09 4.44922889e-09] [-4.44922889e-09 -4.44922889e-09 5.61948646e-09] [-4.44922889e-09 5.61948646e-09 -4.44922889e-09] [ 5.61948646e-09 -4.44922889e-09 -4.44922889e-09]] stress = [-2.07580154e-10 -2.07580154e-10 -2.07580154e-10 2.68198833e-27 -1.01632220e-33 1.25845610e-50] energy per atom = -2.887543959017491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0