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 15:21:21 -256.842187 9.237194 BFGS: 1 15:21:22 -285.801917 8.189473 BFGS: 2 15:21:23 -306.819650 6.162134 BFGS: 3 15:21:25 -323.925148 4.249262 BFGS: 4 15:21:26 -337.666217 2.206708 BFGS: 5 15:21:27 -344.527630 1.399393 BFGS: 6 15:21:28 -347.602818 1.694563 BFGS: 7 15:21:30 -350.017930 1.943428 BFGS: 8 15:21:31 -352.385888 2.094015 BFGS: 9 15:21:32 -354.730643 2.140846 BFGS: 10 15:21:34 -357.034253 2.170789 BFGS: 11 15:21:35 -359.322895 2.187142 BFGS: 12 15:21:37 -361.596598 2.190049 BFGS: 13 15:21:39 -363.843147 2.179572 BFGS: 14 15:21:40 -366.042955 2.155862 BFGS: 15 15:21:42 -368.172373 2.119175 BFGS: 16 15:21:44 -370.206712 2.069855 BFGS: 17 15:21:46 -372.122831 2.008308 BFGS: 18 15:21:48 -373.901170 1.934981 BFGS: 19 15:21:49 -375.527267 1.850336 BFGS: 20 15:21:51 -376.992860 1.754812 BFGS: 21 15:21:52 -377.942984 1.304786 BFGS: 22 15:21:54 -378.959549 0.945003 BFGS: 23 15:21:56 -379.176337 0.827496 BFGS: 24 15:21:58 -379.425175 0.780361 BFGS: 25 15:21:59 -379.563885 0.836330 BFGS: 26 15:22:00 -379.956142 0.836229 BFGS: 27 15:22:01 -380.183978 0.733613 BFGS: 28 15:22:03 -380.308297 0.583412 BFGS: 29 15:22:05 -380.353775 0.443479 BFGS: 30 15:22:06 -380.375583 0.389669 BFGS: 31 15:22:08 -380.429317 0.299972 BFGS: 32 15:22:09 -380.482116 0.261870 BFGS: 33 15:22:11 -380.539236 0.308838 BFGS: 34 15:22:12 -380.600142 0.343710 BFGS: 35 15:22:13 -380.663898 0.371026 BFGS: 36 15:22:14 -380.729805 0.393259 BFGS: 37 15:22:16 -380.797374 0.411853 BFGS: 38 15:22:18 -380.866261 0.427715 BFGS: 39 15:22:20 -380.936218 0.441446 BFGS: 40 15:22:22 -381.007060 0.453462 BFGS: 41 15:22:24 -381.078645 0.464065 BFGS: 42 15:22:26 -381.150862 0.473479 BFGS: 43 15:22:28 -381.223623 0.481877 BFGS: 44 15:22:29 -381.296855 0.489395 BFGS: 45 15:22:30 -381.370497 0.496140 BFGS: 46 15:22:32 -381.444498 0.502200 BFGS: 47 15:22:34 -381.518815 0.507650 BFGS: 48 15:22:35 -381.593407 0.512551 BFGS: 49 15:22:37 -381.668242 0.516955 BFGS: 50 15:22:39 -381.743289 0.520908 BFGS: 51 15:22:41 -381.818520 0.524451 BFGS: 52 15:22:42 -381.893910 0.527616 BFGS: 53 15:22:44 -381.969437 0.530437 BFGS: 54 15:22:46 -382.045079 0.532939 BFGS: 55 15:22:47 -382.120818 0.535149 BFGS: 56 15:22:49 -382.196634 0.537089 BFGS: 57 15:22:51 -382.272511 0.538778 BFGS: 58 15:22:53 -382.348433 0.540237 BFGS: 59 15:22:54 -382.424386 0.541481 BFGS: 60 15:22:56 -382.500355 0.542526 BFGS: 61 15:22:57 -382.576327 0.543388 BFGS: 62 15:22:58 -382.652290 0.544078 BFGS: 63 15:22:58 -382.728233 0.544610 BFGS: 64 15:23:00 -382.804144 0.544995 BFGS: 65 15:23:01 -382.880014 0.545242 BFGS: 66 15:23:01 -382.955833 0.545362 BFGS: 67 15:23:02 -383.031591 0.545364 BFGS: 68 15:23:03 -383.107280 0.545256 BFGS: 69 15:23:04 -383.182892 0.545045 BFGS: 70 15:23:05 -383.258420 0.544740 BFGS: 71 15:23:07 -383.333855 0.544345 BFGS: 72 15:23:08 -383.409192 0.543868 BFGS: 73 15:23:09 -383.484423 0.543314 BFGS: 74 15:23:11 -383.559543 0.542689 BFGS: 75 15:23:13 -383.634546 0.541996 BFGS: 76 15:23:14 -383.709427 0.541242 BFGS: 77 15:23:16 -383.784180 0.540429 BFGS: 78 15:23:17 -383.858800 0.539562 BFGS: 79 15:23:20 -383.933284 0.538645 BFGS: 80 15:23:21 -384.007626 0.537680 BFGS: 81 15:23:22 -384.081822 0.536670 BFGS: 82 15:23:24 -384.155868 0.535620 BFGS: 83 15:23:26 -384.229761 0.534530 BFGS: 84 15:23:27 -384.303498 0.533404 BFGS: 85 15:23:29 -384.377073 0.532244 BFGS: 86 15:23:31 -384.450485 0.531051 BFGS: 87 15:23:32 -384.523730 0.529828 BFGS: 88 15:23:34 -384.596805 0.528577 BFGS: 89 15:23:36 -384.669707 0.527299 BFGS: 90 15:23:37 -384.742433 0.525995 BFGS: 91 15:23:38 -384.814981 0.524668 BFGS: 92 15:23:39 -384.887348 0.523318 BFGS: 93 15:23:40 -384.959532 0.521946 BFGS: 94 15:23:42 -385.031530 0.520554 BFGS: 95 15:23:43 -385.103339 0.519142 BFGS: 96 15:23:45 -385.174957 0.517711 BFGS: 97 15:23:46 -385.246383 0.516263 BFGS: 98 15:23:48 -385.317614 0.514798 BFGS: 99 15:23:50 -385.388647 0.513317 BFGS: 100 15:23:52 -385.459481 0.511820 BFGS: 101 15:23:54 -385.530114 0.510307 BFGS: 102 15:23:55 -385.600543 0.508781 BFGS: 103 15:23:58 -385.670767 0.507240 BFGS: 104 15:23:59 -385.740783 0.505686 BFGS: 105 15:24:01 -385.810590 0.504119 BFGS: 106 15:24:03 -385.880186 0.502539 BFGS: 107 15:24:05 -385.949568 0.500946 BFGS: 108 15:24:09 -386.018736 0.499342 BFGS: 109 15:24:11 -386.087687 0.497725 BFGS: 110 15:24:12 -386.156418 0.496097 BFGS: 111 15:24:14 -386.224930 0.494458 BFGS: 112 15:24:15 -386.293218 0.492807 BFGS: 113 15:24:16 -386.361283 0.491146 BFGS: 114 15:24:19 -386.429121 0.489474 BFGS: 115 15:24:21 -386.496732 0.487791 BFGS: 116 15:24:23 -386.564112 0.486098 BFGS: 117 15:24:24 -386.631262 0.484394 BFGS: 118 15:24:26 -386.698178 0.482680 BFGS: 119 15:24:28 -386.764858 0.480956 BFGS: 120 15:24:28 -386.831302 0.479222 BFGS: 121 15:24:30 -386.897507 0.477477 BFGS: 122 15:24:31 -386.963472 0.475723 BFGS: 123 15:24:32 -387.029194 0.473959 BFGS: 124 15:24:34 -387.094671 0.472184 BFGS: 125 15:24:36 -387.159903 0.470400 BFGS: 126 15:24:39 -387.224887 0.468606 BFGS: 127 15:24:40 -387.289621 0.466802 BFGS: 128 15:24:41 -387.354103 0.464989 BFGS: 129 15:24:42 -387.418332 0.463165 BFGS: 130 15:24:45 -387.482305 0.461331 BFGS: 131 15:24:48 -387.546021 0.459488 BFGS: 132 15:24:50 -387.609478 0.457635 BFGS: 133 15:24:53 -387.672674 0.455771 BFGS: 134 15:24:55 -387.735607 0.453898 BFGS: 135 15:24:57 -387.798275 0.452014 BFGS: 136 15:24:59 -387.860676 0.450121 BFGS: 137 15:25:01 -387.922808 0.448217 BFGS: 138 15:25:03 -387.984670 0.446304 BFGS: 139 15:25:05 -388.046258 0.444380 BFGS: 140 15:25:07 -388.107572 0.442445 BFGS: 141 15:25:10 -388.168609 0.440501 BFGS: 142 15:25:11 -388.229368 0.438546 BFGS: 143 15:25:13 -388.289845 0.436580 BFGS: 144 15:25:13 -388.350040 0.434604 BFGS: 145 15:25:14 -388.409950 0.432618 BFGS: 146 15:25:16 -388.469572 0.430620 BFGS: 147 15:25:17 -388.528906 0.428612 BFGS: 148 15:25:19 -388.587948 0.426593 BFGS: 149 15:25:21 -388.646697 0.424563 BFGS: 150 15:25:23 -388.705150 0.422522 BFGS: 151 15:25:24 -388.763305 0.420470 BFGS: 152 15:25:26 -388.821161 0.418406 BFGS: 153 15:25:27 -388.878715 0.416332 BFGS: 154 15:25:30 -388.935964 0.414245 BFGS: 155 15:25:32 -388.992907 0.412148 BFGS: 156 15:25:34 -389.049540 0.410038 BFGS: 157 15:25:35 -389.105863 0.407917 BFGS: 158 15:25:36 -389.161872 0.405785 BFGS: 159 15:25:37 -389.217566 0.403640 BFGS: 160 15:25:39 -389.272942 0.401483 BFGS: 161 15:25:40 -389.327997 0.399313 BFGS: 162 15:25:41 -389.382729 0.397132 BFGS: 163 15:25:42 -389.437137 0.394938 BFGS: 164 15:25:43 -389.491216 0.392731 BFGS: 165 15:25:44 -389.544966 0.390512 BFGS: 166 15:25:45 -389.598383 0.388280 BFGS: 167 15:25:47 -389.651465 0.386035 BFGS: 168 15:25:48 -389.704210 0.383776 BFGS: 169 15:25:49 -389.756615 0.381505 BFGS: 170 15:25:50 -389.808677 0.379220 BFGS: 171 15:25:51 -389.860394 0.376921 BFGS: 172 15:25:52 -389.911764 0.374609 BFGS: 173 15:25:53 -389.962783 0.372283 BFGS: 174 15:25:54 -390.013449 0.369943 BFGS: 175 15:25:55 -390.063760 0.367588 BFGS: 176 15:25:56 -390.113712 0.365219 BFGS: 177 15:25:56 -390.163304 0.362836 BFGS: 178 15:25:57 -390.212531 0.360437 BFGS: 179 15:25:58 -390.261393 0.358024 BFGS: 180 15:25:59 -390.309884 0.355596 BFGS: 181 15:26:00 -390.358004 0.353152 BFGS: 182 15:26:00 -390.405749 0.350693 BFGS: 183 15:26:01 -390.453116 0.348218 BFGS: 184 15:26:01 -390.500102 0.345727 BFGS: 185 15:26:02 -390.546704 0.343220 BFGS: 186 15:26:03 -390.592920 0.340697 BFGS: 187 15:26:04 -390.638747 0.338157 BFGS: 188 15:26:05 -390.684180 0.335600 BFGS: 189 15:26:06 -390.729218 0.333026 BFGS: 190 15:26:07 -390.773858 0.330435 BFGS: 191 15:26:08 -390.818095 0.327826 BFGS: 192 15:26:09 -390.861928 0.325199 BFGS: 193 15:26:10 -390.905353 0.322554 BFGS: 194 15:26:11 -390.948366 0.319891 BFGS: 195 15:26:11 -390.990965 0.317209 BFGS: 196 15:26:12 -391.033146 0.314509 BFGS: 197 15:26:13 -391.074905 0.311789 BFGS: 198 15:26:13 -391.116241 0.309049 BFGS: 199 15:26:14 -391.157149 0.306290 BFGS: 200 15:26:14 -391.197625 0.303510 BFGS: 201 15:26:15 -391.237668 0.300710 BFGS: 202 15:26:16 -391.277272 0.297889 BFGS: 203 15:26:16 -391.316434 0.295047 BFGS: 204 15:26:17 -391.355152 0.292183 BFGS: 205 15:26:18 -391.393421 0.289297 BFGS: 206 15:26:20 -391.431237 0.286389 BFGS: 207 15:26:21 -391.468598 0.283458 BFGS: 208 15:26:22 -391.505499 0.280504 BFGS: 209 15:26:23 -391.541937 0.277526 BFGS: 210 15:26:24 -391.577908 0.274524 BFGS: 211 15:26:25 -391.613407 0.271497 BFGS: 212 15:26:26 -391.648433 0.268445 BFGS: 213 15:26:27 -391.682979 0.265368 BFGS: 214 15:26:28 -391.717043 0.262264 BFGS: 215 15:26:29 -391.750620 0.259134 BFGS: 216 15:26:30 -391.783707 0.255977 BFGS: 217 15:26:31 -391.816299 0.252792 BFGS: 218 15:26:32 -391.848392 0.249578 BFGS: 219 15:26:33 -391.879982 0.246336 BFGS: 220 15:26:34 -391.911065 0.243063 BFGS: 221 15:26:35 -391.941637 0.239761 BFGS: 222 15:26:35 -391.971693 0.236427 BFGS: 223 15:26:37 -392.001228 0.233061 BFGS: 224 15:26:37 -392.030239 0.229662 BFGS: 225 15:26:38 -392.058721 0.226230 BFGS: 226 15:26:40 -392.086670 0.222763 BFGS: 227 15:26:41 -392.114080 0.219261 BFGS: 228 15:26:41 -392.140947 0.215723 BFGS: 229 15:26:42 -392.167266 0.212147 BFGS: 230 15:26:43 -392.193033 0.208533 BFGS: 231 15:26:43 -392.218243 0.204879 BFGS: 232 15:26:44 -392.242891 0.201185 BFGS: 233 15:26:45 -392.266972 0.197448 BFGS: 234 15:26:46 -392.290480 0.193669 BFGS: 235 15:26:47 -392.313411 0.189844 BFGS: 236 15:26:48 -392.335760 0.185973 BFGS: 237 15:26:48 -392.357520 0.182054 BFGS: 238 15:26:49 -392.378688 0.178086 BFGS: 239 15:26:50 -392.399256 0.174066 BFGS: 240 15:26:50 -392.419221 0.169993 BFGS: 241 15:26:51 -392.438576 0.165864 BFGS: 242 15:26:52 -392.457315 0.161677 BFGS: 243 15:26:52 -392.475433 0.157430 BFGS: 244 15:26:54 -392.492923 0.153120 BFGS: 245 15:26:55 -392.509780 0.148744 BFGS: 246 15:26:56 -392.525997 0.144299 BFGS: 247 15:26:57 -392.541569 0.139781 BFGS: 248 15:26:57 -392.556488 0.135187 BFGS: 249 15:26:58 -392.570748 0.130511 BFGS: 250 15:26:59 -392.584342 0.125753 BFGS: 251 15:26:59 -392.597264 0.120897 BFGS: 252 15:27:00 -392.609506 0.115958 BFGS: 253 15:27:01 -392.621061 0.110889 BFGS: 254 15:27:02 -392.631922 0.105761 BFGS: 255 15:27:03 -392.642078 0.100408 BFGS: 256 15:27:03 -392.651528 0.095139 BFGS: 257 15:27:04 -392.660251 0.089279 BFGS: 258 15:27:05 -392.668261 0.084218 BFGS: 259 15:27:06 -392.675503 0.076916 BFGS: 260 15:27:07 -392.682057 0.074000 BFGS: 261 15:27:08 -392.687732 0.061123 BFGS: 262 15:27:08 -392.692812 0.066808 BFGS: 263 15:27:09 -392.696925 0.047812 BFGS: 264 15:27:10 -392.700380 0.047644 BFGS: 265 15:27:10 -392.702958 0.036392 BFGS: 266 15:27:11 -392.704734 0.029757 BFGS: 267 15:27:12 -392.705648 0.018524 BFGS: 268 15:27:12 -392.705798 0.013663 BFGS: 269 15:27:13 -392.705852 0.009906 BFGS: 270 15:27:14 -392.705965 0.002127 BFGS: 271 15:27:15 -392.705988 0.001353 BFGS: 272 15:27:16 -392.705991 0.000617 BFGS: 273 15:27:16 -392.705991 0.000397 BFGS: 274 15:27:17 -392.705991 0.000130 BFGS: 275 15:27:19 -392.705991 0.000043 BFGS: 276 15:27:20 -392.705991 0.000019 BFGS: 277 15:27:21 -392.705991 0.000001 BFGS: 278 15:27:23 -392.705991 0.000000 BFGS: 279 15:27:24 -392.705991 0.000000 BFGS: 280 15:27:25 -392.705991 0.000000 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