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 15:02:33 -256.842185 9.237194 BFGS: 1 15:02:34 -285.801914 8.189472 BFGS: 2 15:02:35 -306.819643 6.162134 BFGS: 3 15:02:36 -323.925139 4.249262 BFGS: 4 15:02:37 -337.666205 2.206707 BFGS: 5 15:02:37 -344.527617 1.399393 BFGS: 6 15:02:38 -347.602802 1.694564 BFGS: 7 15:02:39 -350.017912 1.943429 BFGS: 8 15:02:40 -352.385868 2.094016 BFGS: 9 15:02:41 -354.730622 2.140847 BFGS: 10 15:02:42 -357.034231 2.170791 BFGS: 11 15:02:43 -359.322873 2.187144 BFGS: 12 15:02:44 -361.596576 2.190051 BFGS: 13 15:02:45 -363.843125 2.179573 BFGS: 14 15:02:46 -366.042934 2.155863 BFGS: 15 15:02:46 -368.172352 2.119177 BFGS: 16 15:02:47 -370.206693 2.069856 BFGS: 17 15:02:48 -372.122813 2.008309 BFGS: 18 15:02:49 -373.901153 1.934983 BFGS: 19 15:02:50 -375.527252 1.850337 BFGS: 20 15:02:51 -376.992847 1.754813 BFGS: 21 15:02:52 -377.942971 1.304787 BFGS: 22 15:02:53 -378.959537 0.945003 BFGS: 23 15:02:55 -379.176325 0.827499 BFGS: 24 15:02:56 -379.425165 0.780360 BFGS: 25 15:02:57 -379.563871 0.836328 BFGS: 26 15:02:58 -379.956127 0.836229 BFGS: 27 15:02:59 -380.183964 0.733614 BFGS: 28 15:03:00 -380.308284 0.583415 BFGS: 29 15:03:01 -380.353764 0.443479 BFGS: 30 15:03:01 -380.375572 0.389670 BFGS: 31 15:03:02 -380.429306 0.299972 BFGS: 32 15:03:02 -380.482104 0.261867 BFGS: 33 15:03:03 -380.539225 0.308835 BFGS: 34 15:03:04 -380.600130 0.343707 BFGS: 35 15:03:04 -380.663886 0.371023 BFGS: 36 15:03:05 -380.729793 0.393255 BFGS: 37 15:03:06 -380.797362 0.411850 BFGS: 38 15:03:07 -380.866249 0.427712 BFGS: 39 15:03:08 -380.936206 0.441443 BFGS: 40 15:03:08 -381.007048 0.453459 BFGS: 41 15:03:09 -381.078632 0.464062 BFGS: 42 15:03:10 -381.150850 0.473476 BFGS: 43 15:03:10 -381.223610 0.481875 BFGS: 44 15:03:11 -381.296842 0.489392 BFGS: 45 15:03:12 -381.370484 0.496137 BFGS: 46 15:03:12 -381.444486 0.502197 BFGS: 47 15:03:13 -381.518802 0.507647 BFGS: 48 15:03:14 -381.593395 0.512548 BFGS: 49 15:03:14 -381.668229 0.516952 BFGS: 50 15:03:15 -381.743276 0.520906 BFGS: 51 15:03:15 -381.818507 0.524448 BFGS: 52 15:03:16 -381.893897 0.527614 BFGS: 53 15:03:17 -381.969424 0.530434 BFGS: 54 15:03:17 -382.045067 0.532937 BFGS: 55 15:03:18 -382.120805 0.535147 BFGS: 56 15:03:19 -382.196621 0.537086 BFGS: 57 15:03:19 -382.272498 0.538776 BFGS: 58 15:03:20 -382.348420 0.540234 BFGS: 59 15:03:20 -382.424373 0.541478 BFGS: 60 15:03:21 -382.500341 0.542524 BFGS: 61 15:03:22 -382.576314 0.543385 BFGS: 62 15:03:22 -382.652277 0.544076 BFGS: 63 15:03:23 -382.728220 0.544608 BFGS: 64 15:03:23 -382.804131 0.544992 BFGS: 65 15:03:24 -382.880001 0.545240 BFGS: 66 15:03:24 -382.955820 0.545360 BFGS: 67 15:03:25 -383.031578 0.545362 BFGS: 68 15:03:26 -383.107267 0.545254 BFGS: 69 15:03:26 -383.182879 0.545043 BFGS: 70 15:03:26 -383.258406 0.544737 BFGS: 71 15:03:27 -383.333842 0.544343 BFGS: 72 15:03:28 -383.409178 0.543866 BFGS: 73 15:03:28 -383.484409 0.543312 BFGS: 74 15:03:29 -383.559530 0.542686 BFGS: 75 15:03:29 -383.634533 0.541994 BFGS: 76 15:03:30 -383.709413 0.541240 BFGS: 77 15:03:30 -383.784166 0.540427 BFGS: 78 15:03:31 -383.858787 0.539560 BFGS: 79 15:03:32 -383.933270 0.538642 BFGS: 80 15:03:32 -384.007612 0.537677 BFGS: 81 15:03:33 -384.081808 0.536668 BFGS: 82 15:03:33 -384.155855 0.535617 BFGS: 83 15:03:33 -384.229748 0.534528 BFGS: 84 15:03:34 -384.303484 0.533402 BFGS: 85 15:03:35 -384.377060 0.532241 BFGS: 86 15:03:35 -384.450471 0.531049 BFGS: 87 15:03:36 -384.523716 0.529826 BFGS: 88 15:03:37 -384.596791 0.528575 BFGS: 89 15:03:37 -384.669693 0.527297 BFGS: 90 15:03:38 -384.742420 0.525993 BFGS: 91 15:03:39 -384.814968 0.524666 BFGS: 92 15:03:39 -384.887335 0.523316 BFGS: 93 15:03:40 -384.959518 0.521944 BFGS: 94 15:03:41 -385.031516 0.520552 BFGS: 95 15:03:41 -385.103325 0.519140 BFGS: 96 15:03:42 -385.174944 0.517709 BFGS: 97 15:03:43 -385.246369 0.516261 BFGS: 98 15:03:43 -385.317600 0.514796 BFGS: 99 15:03:44 -385.388633 0.513315 BFGS: 100 15:03:44 -385.459467 0.511818 BFGS: 101 15:03:45 -385.530100 0.510306 BFGS: 102 15:03:46 -385.600529 0.508779 BFGS: 103 15:03:46 -385.670753 0.507238 BFGS: 104 15:03:47 -385.740769 0.505684 BFGS: 105 15:03:47 -385.810576 0.504117 BFGS: 106 15:03:48 -385.880172 0.502537 BFGS: 107 15:03:48 -385.949555 0.500944 BFGS: 108 15:03:49 -386.018722 0.499340 BFGS: 109 15:03:49 -386.087673 0.497723 BFGS: 110 15:03:49 -386.156405 0.496095 BFGS: 111 15:03:49 -386.224916 0.494456 BFGS: 112 15:03:49 -386.293205 0.492806 BFGS: 113 15:03:50 -386.361269 0.491144 BFGS: 114 15:03:50 -386.429107 0.489472 BFGS: 115 15:03:50 -386.496718 0.487789 BFGS: 116 15:03:51 -386.564099 0.486096 BFGS: 117 15:03:52 -386.631248 0.484392 BFGS: 118 15:03:52 -386.698164 0.482678 BFGS: 119 15:03:53 -386.764845 0.480954 BFGS: 120 15:03:54 -386.831288 0.479220 BFGS: 121 15:03:55 -386.897493 0.477476 BFGS: 122 15:03:55 -386.963458 0.475721 BFGS: 123 15:03:55 -387.029180 0.473957 BFGS: 124 15:03:56 -387.094658 0.472183 BFGS: 125 15:03:56 -387.159889 0.470399 BFGS: 126 15:03:57 -387.224873 0.468605 BFGS: 127 15:03:58 -387.289607 0.466801 BFGS: 128 15:03:58 -387.354089 0.464987 BFGS: 129 15:03:59 -387.418318 0.463163 BFGS: 130 15:03:59 -387.482291 0.461330 BFGS: 131 15:04:00 -387.546007 0.459486 BFGS: 132 15:04:00 -387.609464 0.457633 BFGS: 133 15:04:01 -387.672660 0.455769 BFGS: 134 15:04:01 -387.735593 0.453896 BFGS: 135 15:04:02 -387.798261 0.452013 BFGS: 136 15:04:02 -387.860662 0.450119 BFGS: 137 15:04:02 -387.922794 0.448216 BFGS: 138 15:04:02 -387.984656 0.446302 BFGS: 139 15:04:03 -388.046245 0.444378 BFGS: 140 15:04:03 -388.107559 0.442444 BFGS: 141 15:04:03 -388.168596 0.440499 BFGS: 142 15:04:03 -388.229354 0.438544 BFGS: 143 15:04:04 -388.289832 0.436579 BFGS: 144 15:04:04 -388.350026 0.434603 BFGS: 145 15:04:05 -388.409936 0.432616 BFGS: 146 15:04:05 -388.469558 0.430619 BFGS: 147 15:04:05 -388.528892 0.428610 BFGS: 148 15:04:06 -388.587934 0.426591 BFGS: 149 15:04:07 -388.646683 0.424561 BFGS: 150 15:04:07 -388.705136 0.422520 BFGS: 151 15:04:08 -388.763292 0.420468 BFGS: 152 15:04:08 -388.821147 0.418405 BFGS: 153 15:04:08 -388.878701 0.416330 BFGS: 154 15:04:09 -388.935950 0.414244 BFGS: 155 15:04:09 -388.992893 0.412146 BFGS: 156 15:04:10 -389.049527 0.410037 BFGS: 157 15:04:10 -389.105849 0.407916 BFGS: 158 15:04:11 -389.161859 0.405783 BFGS: 159 15:04:12 -389.217552 0.403638 BFGS: 160 15:04:12 -389.272928 0.401481 BFGS: 161 15:04:13 -389.327983 0.399312 BFGS: 162 15:04:13 -389.382716 0.397131 BFGS: 163 15:04:14 -389.437123 0.394937 BFGS: 164 15:04:15 -389.491203 0.392730 BFGS: 165 15:04:15 -389.544952 0.390511 BFGS: 166 15:04:16 -389.598369 0.388279 BFGS: 167 15:04:16 -389.651452 0.386033 BFGS: 168 15:04:17 -389.704196 0.383775 BFGS: 169 15:04:17 -389.756601 0.381504 BFGS: 170 15:04:18 -389.808664 0.379219 BFGS: 171 15:04:18 -389.860381 0.376920 BFGS: 172 15:04:19 -389.911750 0.374608 BFGS: 173 15:04:19 -389.962770 0.372282 BFGS: 174 15:04:20 -390.013436 0.369941 BFGS: 175 15:04:20 -390.063746 0.367587 BFGS: 176 15:04:21 -390.113699 0.365218 BFGS: 177 15:04:21 -390.163290 0.362834 BFGS: 178 15:04:22 -390.212518 0.360436 BFGS: 179 15:04:22 -390.261379 0.358023 BFGS: 180 15:04:23 -390.309871 0.355595 BFGS: 181 15:04:23 -390.357990 0.353151 BFGS: 182 15:04:24 -390.405735 0.350692 BFGS: 183 15:04:24 -390.453102 0.348217 BFGS: 184 15:04:25 -390.500088 0.345726 BFGS: 185 15:04:25 -390.546691 0.343219 BFGS: 186 15:04:26 -390.592907 0.340695 BFGS: 187 15:04:26 -390.638733 0.338155 BFGS: 188 15:04:27 -390.684167 0.335599 BFGS: 189 15:04:27 -390.729205 0.333025 BFGS: 190 15:04:28 -390.773844 0.330433 BFGS: 191 15:04:28 -390.818082 0.327825 BFGS: 192 15:04:29 -390.861914 0.325198 BFGS: 193 15:04:30 -390.905339 0.322553 BFGS: 194 15:04:30 -390.948352 0.319890 BFGS: 195 15:04:31 -390.990951 0.317208 BFGS: 196 15:04:31 -391.033132 0.314508 BFGS: 197 15:04:32 -391.074892 0.311788 BFGS: 198 15:04:32 -391.116227 0.309048 BFGS: 199 15:04:33 -391.157135 0.306289 BFGS: 200 15:04:33 -391.197612 0.303509 BFGS: 201 15:04:34 -391.237654 0.300709 BFGS: 202 15:04:34 -391.277258 0.297888 BFGS: 203 15:04:35 -391.316421 0.295046 BFGS: 204 15:04:36 -391.355138 0.292182 BFGS: 205 15:04:36 -391.393407 0.289296 BFGS: 206 15:04:37 -391.431224 0.286388 BFGS: 207 15:04:38 -391.468584 0.283457 BFGS: 208 15:04:38 -391.505486 0.280503 BFGS: 209 15:04:39 -391.541923 0.277525 BFGS: 210 15:04:40 -391.577894 0.274523 BFGS: 211 15:04:41 -391.613394 0.271496 BFGS: 212 15:04:42 -391.648419 0.268444 BFGS: 213 15:04:42 -391.682966 0.265367 BFGS: 214 15:04:43 -391.717029 0.262264 BFGS: 215 15:04:43 -391.750607 0.259134 BFGS: 216 15:04:44 -391.783693 0.255976 BFGS: 217 15:04:45 -391.816286 0.252791 BFGS: 218 15:04:45 -391.848379 0.249578 BFGS: 219 15:04:45 -391.879969 0.246335 BFGS: 220 15:04:46 -391.911052 0.243063 BFGS: 221 15:04:47 -391.941624 0.239760 BFGS: 222 15:04:47 -391.971679 0.236426 BFGS: 223 15:04:48 -392.001215 0.233060 BFGS: 224 15:04:49 -392.030226 0.229661 BFGS: 225 15:04:49 -392.058708 0.226229 BFGS: 226 15:04:50 -392.086656 0.222762 BFGS: 227 15:04:50 -392.114066 0.219260 BFGS: 228 15:04:51 -392.140934 0.215722 BFGS: 229 15:04:51 -392.167253 0.212146 BFGS: 230 15:04:52 -392.193020 0.208532 BFGS: 231 15:04:52 -392.218230 0.204879 BFGS: 232 15:04:52 -392.242878 0.201184 BFGS: 233 15:04:53 -392.266958 0.197448 BFGS: 234 15:04:53 -392.290467 0.193668 BFGS: 235 15:04:53 -392.313398 0.189843 BFGS: 236 15:04:53 -392.335746 0.185973 BFGS: 237 15:04:54 -392.357507 0.182054 BFGS: 238 15:04:54 -392.378674 0.178086 BFGS: 239 15:04:55 -392.399243 0.174066 BFGS: 240 15:04:55 -392.419208 0.169992 BFGS: 241 15:04:56 -392.438562 0.165864 BFGS: 242 15:04:56 -392.457302 0.161677 BFGS: 243 15:04:57 -392.475419 0.157430 BFGS: 244 15:04:57 -392.492910 0.153120 BFGS: 245 15:04:57 -392.509767 0.148744 BFGS: 246 15:04:57 -392.525984 0.144298 BFGS: 247 15:04:57 -392.541556 0.139781 BFGS: 248 15:04:58 -392.556475 0.135186 BFGS: 249 15:04:58 -392.570735 0.130511 BFGS: 250 15:04:59 -392.584329 0.125751 BFGS: 251 15:04:59 -392.597251 0.120899 BFGS: 252 15:04:59 -392.609493 0.115953 BFGS: 253 15:04:59 -392.621048 0.110897 BFGS: 254 15:05:00 -392.631908 0.105743 BFGS: 255 15:05:00 -392.642066 0.100442 BFGS: 256 15:05:01 -392.651513 0.095066 BFGS: 257 15:05:01 -392.660240 0.089431 BFGS: 258 15:05:01 -392.668243 0.083887 BFGS: 259 15:05:02 -392.675501 0.077629 BFGS: 260 15:05:02 -392.682027 0.072373 BFGS: 261 15:05:03 -392.687764 0.064176 BFGS: 262 15:05:03 -392.692790 0.062070 BFGS: 263 15:05:03 -392.696906 0.045992 BFGS: 264 15:05:04 -392.700389 0.053828 BFGS: 265 15:05:04 -392.702945 0.034460 BFGS: 266 15:05:04 -392.704725 0.031365 BFGS: 267 15:05:05 -392.705631 0.017978 BFGS: 268 15:05:05 -392.705782 0.014107 BFGS: 269 15:05:06 -392.705836 0.010082 BFGS: 270 15:05:06 -392.705953 0.002171 BFGS: 271 15:05:07 -392.705975 0.001384 BFGS: 272 15:05:07 -392.705978 0.000686 BFGS: 273 15:05:07 -392.705978 0.000370 BFGS: 274 15:05:08 -392.705978 0.000123 BFGS: 275 15:05:08 -392.705978 0.000037 BFGS: 276 15:05:08 -392.705978 0.000017 BFGS: 277 15:05:09 -392.705978 0.000001 BFGS: 278 15:05:09 -392.705978 0.000000 BFGS: 279 15:05:10 -392.705978 0.000000 BFGS: 280 15:05:11 -392.705978 0.000000 Minimization converged after 280 steps. Maximum force component: 4.010216331806335e-09 eV/Angstrom Maximum stress component: 3.2314448271220824e-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 = [[3.23665575e-34 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.28048173e-33] [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 5.56237439e-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 5.56237439e-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] [5.56237439e-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 5.56237439e-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 5.56237439e-03 6.61440016e-01] [9.94437626e-01 1.61440016e-01 8.38559984e-01] [4.94437626e-01 8.38559984e-01 6.61440016e-01] [5.56237439e-03 3.38559984e-01 3.38559984e-01] [6.61440016e-01 6.61440016e-01 5.56237439e-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 5.56237439e-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 5.56237439e-03 3.38559984e-01] [5.56237439e-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] [5.56237439e-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 5.56237439e-03] [3.38559984e-01 5.05562374e-01 8.38559984e-01] [5.05562374e-01 3.38559984e-01 8.38559984e-01]] cellpar = Cell([[16.085104404906925, -1.978475816849557e-31, -8.33803256929726e-33], [4.4132911010087625e-32, 16.085104404906925, 1.5992853869430227e-18], [7.005167079261912e-33, 1.5992853869430427e-18, 16.085104404906925]]) 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] [-5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 -5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [-5.84664210e-10 5.84664210e-10 5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [-5.84664210e-10 5.84664210e-10 5.84664210e-10] [-5.84664210e-10 -5.84664210e-10 -5.84664210e-10] [ 5.84664210e-10 5.84664210e-10 5.84664210e-10] [ 1.16774157e-09 1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 4.01021633e-09] [-4.01021633e-09 1.16774157e-09 1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 4.01021633e-09] [-1.16774157e-09 -1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 -4.01021633e-09] [ 1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 1.16774157e-09] [-1.16774157e-09 4.01021633e-09 -1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 1.16774157e-09] [-4.01021633e-09 1.16774157e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 -4.01021633e-09] [ 4.01021633e-09 1.16774157e-09 1.16774157e-09] [-4.01021633e-09 1.16774157e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 4.01021633e-09] [-1.16774157e-09 4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 4.01021633e-09] [-4.01021633e-09 1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 4.01021633e-09] [-1.16774157e-09 -1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [ 1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 4.01021633e-09 -1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 1.16774157e-09] [-4.01021633e-09 1.16774157e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-4.01021633e-09 1.16774157e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 -1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 1.16774157e-09 4.01021633e-09] [-1.16774157e-09 4.01021633e-09 1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 -1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 -4.01021633e-09] [ 1.16774157e-09 -1.16774157e-09 4.01021633e-09] [-4.01021633e-09 1.16774157e-09 1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 4.01021633e-09 -1.16774157e-09] [-1.16774157e-09 -1.16774157e-09 4.01021633e-09] [-1.16774157e-09 1.16774157e-09 -4.01021633e-09] [-1.16774157e-09 -4.01021633e-09 1.16774157e-09] [-1.16774157e-09 4.01021633e-09 -1.16774157e-09] [ 4.01021633e-09 1.16774157e-09 1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [-1.16774157e-09 1.16774157e-09 -4.01021633e-09] [ 4.01021633e-09 1.16774157e-09 1.16774157e-09] [-1.16774157e-09 -4.01021633e-09 1.16774157e-09] [ 1.16774157e-09 -1.16774157e-09 4.01021633e-09] [ 1.16774157e-09 4.01021633e-09 -1.16774157e-09] [-4.01021633e-09 -1.16774157e-09 -1.16774157e-09] [ 1.16774157e-09 1.16774157e-09 -4.01021633e-09] [-4.01021633e-09 1.16774157e-09 1.16774157e-09] [ 1.16774157e-09 -4.01021633e-09 1.16774157e-09] [-1.16774157e-09 -1.16774157e-09 4.01021633e-09] [-1.16774157e-09 4.01021633e-09 -1.16774157e-09] [ 4.01021633e-09 -1.16774157e-09 -1.16774157e-09]] stress = [-3.23144483e-11 -3.23144483e-11 -3.23144483e-11 -5.06152255e-30 4.06528878e-33 4.45882230e-51] energy per atom = -2.8875439590174925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0