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 18:06:57 -256.842185 9.237194 BFGS: 1 18:06:58 -285.801914 8.189472 BFGS: 2 18:06:59 -306.819643 6.162134 BFGS: 3 18:07:00 -323.925139 4.249262 BFGS: 4 18:07:01 -337.666205 2.206707 BFGS: 5 18:07:02 -344.527617 1.399393 BFGS: 6 18:07:03 -347.602802 1.694564 BFGS: 7 18:07:04 -350.017912 1.943429 BFGS: 8 18:07:05 -352.385868 2.094016 BFGS: 9 18:07:06 -354.730622 2.140847 BFGS: 10 18:07:08 -357.034231 2.170791 BFGS: 11 18:07:09 -359.322873 2.187144 BFGS: 12 18:07:11 -361.596576 2.190051 BFGS: 13 18:07:12 -363.843125 2.179573 BFGS: 14 18:07:13 -366.042934 2.155863 BFGS: 15 18:07:15 -368.172352 2.119177 BFGS: 16 18:07:16 -370.206693 2.069856 BFGS: 17 18:07:17 -372.122813 2.008309 BFGS: 18 18:07:18 -373.901153 1.934983 BFGS: 19 18:07:20 -375.527252 1.850337 BFGS: 20 18:07:21 -376.992847 1.754813 BFGS: 21 18:07:23 -377.942971 1.304787 BFGS: 22 18:07:24 -378.959537 0.945003 BFGS: 23 18:07:26 -379.176325 0.827499 BFGS: 24 18:07:27 -379.425165 0.780360 BFGS: 25 18:07:29 -379.563871 0.836328 BFGS: 26 18:07:30 -379.956127 0.836229 BFGS: 27 18:07:32 -380.183964 0.733614 BFGS: 28 18:07:33 -380.308284 0.583415 BFGS: 29 18:07:34 -380.353764 0.443479 BFGS: 30 18:07:35 -380.375572 0.389670 BFGS: 31 18:07:36 -380.429306 0.299972 BFGS: 32 18:07:38 -380.482104 0.261867 BFGS: 33 18:07:41 -380.539225 0.308835 BFGS: 34 18:07:42 -380.600130 0.343707 BFGS: 35 18:07:43 -380.663886 0.371023 BFGS: 36 18:07:45 -380.729793 0.393255 BFGS: 37 18:07:45 -380.797362 0.411850 BFGS: 38 18:07:46 -380.866249 0.427712 BFGS: 39 18:07:47 -380.936206 0.441443 BFGS: 40 18:07:48 -381.007048 0.453459 BFGS: 41 18:07:49 -381.078632 0.464062 BFGS: 42 18:07:50 -381.150850 0.473476 BFGS: 43 18:07:51 -381.223610 0.481875 BFGS: 44 18:07:52 -381.296842 0.489392 BFGS: 45 18:07:53 -381.370484 0.496137 BFGS: 46 18:07:53 -381.444486 0.502197 BFGS: 47 18:07:55 -381.518802 0.507647 BFGS: 48 18:07:56 -381.593395 0.512548 BFGS: 49 18:07:57 -381.668229 0.516952 BFGS: 50 18:07:58 -381.743276 0.520906 BFGS: 51 18:07:59 -381.818507 0.524448 BFGS: 52 18:08:00 -381.893897 0.527614 BFGS: 53 18:08:01 -381.969424 0.530434 BFGS: 54 18:08:02 -382.045067 0.532937 BFGS: 55 18:08:02 -382.120805 0.535147 BFGS: 56 18:08:04 -382.196621 0.537086 BFGS: 57 18:08:04 -382.272498 0.538776 BFGS: 58 18:08:05 -382.348420 0.540234 BFGS: 59 18:08:05 -382.424373 0.541478 BFGS: 60 18:08:06 -382.500341 0.542524 BFGS: 61 18:08:07 -382.576314 0.543385 BFGS: 62 18:08:08 -382.652277 0.544076 BFGS: 63 18:08:09 -382.728220 0.544608 BFGS: 64 18:08:10 -382.804131 0.544992 BFGS: 65 18:08:11 -382.880001 0.545240 BFGS: 66 18:08:12 -382.955820 0.545360 BFGS: 67 18:08:13 -383.031578 0.545362 BFGS: 68 18:08:14 -383.107267 0.545254 BFGS: 69 18:08:15 -383.182879 0.545043 BFGS: 70 18:08:16 -383.258406 0.544737 BFGS: 71 18:08:16 -383.333842 0.544343 BFGS: 72 18:08:17 -383.409178 0.543866 BFGS: 73 18:08:18 -383.484409 0.543312 BFGS: 74 18:08:20 -383.559530 0.542686 BFGS: 75 18:08:21 -383.634533 0.541994 BFGS: 76 18:08:21 -383.709413 0.541240 BFGS: 77 18:08:22 -383.784166 0.540427 BFGS: 78 18:08:22 -383.858787 0.539560 BFGS: 79 18:08:23 -383.933270 0.538642 BFGS: 80 18:08:23 -384.007612 0.537677 BFGS: 81 18:08:24 -384.081808 0.536668 BFGS: 82 18:08:25 -384.155855 0.535617 BFGS: 83 18:08:27 -384.229748 0.534528 BFGS: 84 18:08:29 -384.303484 0.533402 BFGS: 85 18:08:29 -384.377060 0.532241 BFGS: 86 18:08:30 -384.450471 0.531049 BFGS: 87 18:08:31 -384.523716 0.529826 BFGS: 88 18:08:33 -384.596791 0.528575 BFGS: 89 18:08:34 -384.669693 0.527297 BFGS: 90 18:08:35 -384.742420 0.525993 BFGS: 91 18:08:36 -384.814968 0.524666 BFGS: 92 18:08:37 -384.887335 0.523316 BFGS: 93 18:08:37 -384.959518 0.521944 BFGS: 94 18:08:38 -385.031516 0.520552 BFGS: 95 18:08:39 -385.103325 0.519140 BFGS: 96 18:08:39 -385.174944 0.517709 BFGS: 97 18:08:40 -385.246369 0.516261 BFGS: 98 18:08:41 -385.317600 0.514796 BFGS: 99 18:08:41 -385.388633 0.513315 BFGS: 100 18:08:42 -385.459467 0.511818 BFGS: 101 18:08:42 -385.530100 0.510306 BFGS: 102 18:08:43 -385.600529 0.508779 BFGS: 103 18:08:43 -385.670753 0.507238 BFGS: 104 18:08:44 -385.740769 0.505684 BFGS: 105 18:08:45 -385.810576 0.504117 BFGS: 106 18:08:45 -385.880172 0.502537 BFGS: 107 18:08:46 -385.949555 0.500944 BFGS: 108 18:08:47 -386.018722 0.499340 BFGS: 109 18:08:47 -386.087673 0.497723 BFGS: 110 18:08:48 -386.156405 0.496095 BFGS: 111 18:08:49 -386.224916 0.494456 BFGS: 112 18:08:50 -386.293205 0.492806 BFGS: 113 18:08:50 -386.361269 0.491144 BFGS: 114 18:08:51 -386.429107 0.489472 BFGS: 115 18:08:52 -386.496718 0.487789 BFGS: 116 18:08:53 -386.564099 0.486096 BFGS: 117 18:08:54 -386.631248 0.484392 BFGS: 118 18:08:56 -386.698164 0.482678 BFGS: 119 18:08:58 -386.764845 0.480954 BFGS: 120 18:08:59 -386.831288 0.479220 BFGS: 121 18:09:00 -386.897493 0.477476 BFGS: 122 18:09:01 -386.963458 0.475721 BFGS: 123 18:09:01 -387.029180 0.473957 BFGS: 124 18:09:02 -387.094658 0.472183 BFGS: 125 18:09:02 -387.159889 0.470399 BFGS: 126 18:09:03 -387.224873 0.468605 BFGS: 127 18:09:03 -387.289607 0.466801 BFGS: 128 18:09:04 -387.354089 0.464987 BFGS: 129 18:09:05 -387.418318 0.463163 BFGS: 130 18:09:06 -387.482291 0.461330 BFGS: 131 18:09:07 -387.546007 0.459486 BFGS: 132 18:09:07 -387.609464 0.457633 BFGS: 133 18:09:08 -387.672660 0.455769 BFGS: 134 18:09:09 -387.735593 0.453896 BFGS: 135 18:09:10 -387.798261 0.452013 BFGS: 136 18:09:11 -387.860662 0.450119 BFGS: 137 18:09:11 -387.922794 0.448216 BFGS: 138 18:09:12 -387.984656 0.446302 BFGS: 139 18:09:13 -388.046245 0.444378 BFGS: 140 18:09:13 -388.107559 0.442444 BFGS: 141 18:09:14 -388.168596 0.440499 BFGS: 142 18:09:14 -388.229354 0.438544 BFGS: 143 18:09:15 -388.289832 0.436579 BFGS: 144 18:09:16 -388.350026 0.434603 BFGS: 145 18:09:17 -388.409936 0.432616 BFGS: 146 18:09:17 -388.469558 0.430619 BFGS: 147 18:09:18 -388.528892 0.428610 BFGS: 148 18:09:19 -388.587934 0.426591 BFGS: 149 18:09:20 -388.646683 0.424561 BFGS: 150 18:09:21 -388.705136 0.422520 BFGS: 151 18:09:22 -388.763292 0.420468 BFGS: 152 18:09:23 -388.821147 0.418405 BFGS: 153 18:09:23 -388.878701 0.416330 BFGS: 154 18:09:24 -388.935950 0.414244 BFGS: 155 18:09:25 -388.992893 0.412146 BFGS: 156 18:09:27 -389.049527 0.410037 BFGS: 157 18:09:28 -389.105849 0.407916 BFGS: 158 18:09:30 -389.161859 0.405783 BFGS: 159 18:09:31 -389.217552 0.403638 BFGS: 160 18:09:32 -389.272928 0.401481 BFGS: 161 18:09:33 -389.327983 0.399312 BFGS: 162 18:09:34 -389.382716 0.397131 BFGS: 163 18:09:35 -389.437123 0.394937 BFGS: 164 18:09:36 -389.491203 0.392730 BFGS: 165 18:09:37 -389.544952 0.390511 BFGS: 166 18:09:38 -389.598369 0.388279 BFGS: 167 18:09:38 -389.651452 0.386033 BFGS: 168 18:09:39 -389.704196 0.383775 BFGS: 169 18:09:40 -389.756601 0.381504 BFGS: 170 18:09:41 -389.808664 0.379219 BFGS: 171 18:09:41 -389.860381 0.376920 BFGS: 172 18:09:42 -389.911750 0.374608 BFGS: 173 18:09:43 -389.962770 0.372282 BFGS: 174 18:09:44 -390.013436 0.369941 BFGS: 175 18:09:44 -390.063746 0.367587 BFGS: 176 18:09:45 -390.113699 0.365218 BFGS: 177 18:09:47 -390.163290 0.362834 BFGS: 178 18:09:47 -390.212518 0.360436 BFGS: 179 18:09:48 -390.261379 0.358023 BFGS: 180 18:09:49 -390.309871 0.355595 BFGS: 181 18:09:50 -390.357990 0.353151 BFGS: 182 18:09:50 -390.405735 0.350692 BFGS: 183 18:09:51 -390.453102 0.348217 BFGS: 184 18:09:53 -390.500088 0.345726 BFGS: 185 18:09:53 -390.546691 0.343219 BFGS: 186 18:09:54 -390.592907 0.340695 BFGS: 187 18:09:54 -390.638733 0.338155 BFGS: 188 18:09:55 -390.684167 0.335599 BFGS: 189 18:09:57 -390.729205 0.333025 BFGS: 190 18:09:59 -390.773844 0.330433 BFGS: 191 18:10:00 -390.818082 0.327825 BFGS: 192 18:10:01 -390.861914 0.325198 BFGS: 193 18:10:02 -390.905339 0.322553 BFGS: 194 18:10:03 -390.948352 0.319890 BFGS: 195 18:10:03 -390.990951 0.317208 BFGS: 196 18:10:04 -391.033132 0.314508 BFGS: 197 18:10:05 -391.074892 0.311788 BFGS: 198 18:10:06 -391.116227 0.309048 BFGS: 199 18:10:07 -391.157135 0.306289 BFGS: 200 18:10:08 -391.197612 0.303509 BFGS: 201 18:10:08 -391.237654 0.300709 BFGS: 202 18:10:08 -391.277258 0.297888 BFGS: 203 18:10:09 -391.316421 0.295046 BFGS: 204 18:10:09 -391.355138 0.292182 BFGS: 205 18:10:10 -391.393407 0.289296 BFGS: 206 18:10:10 -391.431224 0.286388 BFGS: 207 18:10:10 -391.468584 0.283457 BFGS: 208 18:10:11 -391.505486 0.280503 BFGS: 209 18:10:12 -391.541923 0.277525 BFGS: 210 18:10:13 -391.577894 0.274523 BFGS: 211 18:10:14 -391.613394 0.271496 BFGS: 212 18:10:16 -391.648419 0.268444 BFGS: 213 18:10:17 -391.682966 0.265367 BFGS: 214 18:10:18 -391.717029 0.262264 BFGS: 215 18:10:19 -391.750607 0.259134 BFGS: 216 18:10:20 -391.783693 0.255976 BFGS: 217 18:10:22 -391.816286 0.252791 BFGS: 218 18:10:23 -391.848379 0.249578 BFGS: 219 18:10:23 -391.879969 0.246335 BFGS: 220 18:10:24 -391.911052 0.243063 BFGS: 221 18:10:25 -391.941624 0.239760 BFGS: 222 18:10:26 -391.971679 0.236426 BFGS: 223 18:10:27 -392.001215 0.233060 BFGS: 224 18:10:28 -392.030226 0.229661 BFGS: 225 18:10:29 -392.058708 0.226229 BFGS: 226 18:10:32 -392.086656 0.222762 BFGS: 227 18:10:33 -392.114066 0.219260 BFGS: 228 18:10:34 -392.140934 0.215722 BFGS: 229 18:10:35 -392.167253 0.212146 BFGS: 230 18:10:36 -392.193020 0.208532 BFGS: 231 18:10:37 -392.218230 0.204879 BFGS: 232 18:10:38 -392.242878 0.201184 BFGS: 233 18:10:39 -392.266958 0.197448 BFGS: 234 18:10:40 -392.290467 0.193668 BFGS: 235 18:10:41 -392.313398 0.189843 BFGS: 236 18:10:42 -392.335746 0.185973 BFGS: 237 18:10:43 -392.357507 0.182054 BFGS: 238 18:10:44 -392.378674 0.178086 BFGS: 239 18:10:44 -392.399243 0.174066 BFGS: 240 18:10:45 -392.419208 0.169992 BFGS: 241 18:10:46 -392.438562 0.165864 BFGS: 242 18:10:46 -392.457302 0.161677 BFGS: 243 18:10:47 -392.475419 0.157430 BFGS: 244 18:10:48 -392.492910 0.153120 BFGS: 245 18:10:49 -392.509767 0.148744 BFGS: 246 18:10:50 -392.525984 0.144298 BFGS: 247 18:10:50 -392.541556 0.139781 BFGS: 248 18:10:51 -392.556475 0.135186 BFGS: 249 18:10:53 -392.570735 0.130512 BFGS: 250 18:10:53 -392.584329 0.125749 BFGS: 251 18:10:54 -392.597251 0.120903 BFGS: 252 18:10:54 -392.609493 0.115944 BFGS: 253 18:10:55 -392.621048 0.110913 BFGS: 254 18:10:55 -392.631907 0.105710 BFGS: 255 18:10:56 -392.642067 0.100510 BFGS: 256 18:10:56 -392.651511 0.094926 BFGS: 257 18:10:57 -392.660245 0.089730 BFGS: 258 18:10:58 -392.668233 0.083248 BFGS: 259 18:10:58 -392.675519 0.079048 BFGS: 260 18:10:59 -392.681986 0.069324 BFGS: 261 18:10:59 -392.687817 0.070916 BFGS: 262 18:11:00 -392.692672 0.052350 BFGS: 263 18:11:00 -392.696976 0.056757 BFGS: 264 18:11:01 -392.700342 0.043347 BFGS: 265 18:11:01 -392.702953 0.038621 BFGS: 266 18:11:02 -392.704717 0.028399 BFGS: 267 18:11:04 -392.705637 0.019789 BFGS: 268 18:11:05 -392.705785 0.012753 BFGS: 269 18:11:07 -392.705839 0.010081 BFGS: 270 18:11:07 -392.705952 0.002204 BFGS: 271 18:11:08 -392.705975 0.000738 BFGS: 272 18:11:09 -392.705978 0.000790 BFGS: 273 18:11:10 -392.705978 0.000304 BFGS: 274 18:11:10 -392.705978 0.000135 BFGS: 275 18:11:12 -392.705978 0.000044 BFGS: 276 18:11:12 -392.705978 0.000012 BFGS: 277 18:11:13 -392.705978 0.000003 BFGS: 278 18:11:14 -392.705978 0.000000 BFGS: 279 18:11:15 -392.705978 0.000000 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