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 16:31:57 -256.842187 9.237194 BFGS: 1 16:31:58 -285.801917 8.189473 BFGS: 2 16:31:58 -306.819650 6.162134 BFGS: 3 16:31:59 -323.925148 4.249262 BFGS: 4 16:31:59 -337.666217 2.206708 BFGS: 5 16:32:00 -344.527630 1.399393 BFGS: 6 16:32:00 -347.602818 1.694563 BFGS: 7 16:32:01 -350.017930 1.943428 BFGS: 8 16:32:01 -352.385888 2.094015 BFGS: 9 16:32:01 -354.730643 2.140846 BFGS: 10 16:32:02 -357.034253 2.170789 BFGS: 11 16:32:02 -359.322895 2.187142 BFGS: 12 16:32:03 -361.596598 2.190049 BFGS: 13 16:32:03 -363.843147 2.179572 BFGS: 14 16:32:04 -366.042955 2.155862 BFGS: 15 16:32:04 -368.172373 2.119175 BFGS: 16 16:32:05 -370.206712 2.069855 BFGS: 17 16:32:05 -372.122831 2.008308 BFGS: 18 16:32:06 -373.901170 1.934981 BFGS: 19 16:32:06 -375.527267 1.850336 BFGS: 20 16:32:07 -376.992860 1.754812 BFGS: 21 16:32:07 -377.942984 1.304786 BFGS: 22 16:32:08 -378.959549 0.945003 BFGS: 23 16:32:08 -379.176337 0.827496 BFGS: 24 16:32:09 -379.425175 0.780361 BFGS: 25 16:32:09 -379.563885 0.836330 BFGS: 26 16:32:10 -379.956142 0.836229 BFGS: 27 16:32:10 -380.183978 0.733613 BFGS: 28 16:32:11 -380.308297 0.583412 BFGS: 29 16:32:11 -380.353775 0.443479 BFGS: 30 16:32:13 -380.375583 0.389669 BFGS: 31 16:32:13 -380.429317 0.299972 BFGS: 32 16:32:14 -380.482116 0.261870 BFGS: 33 16:32:14 -380.539236 0.308838 BFGS: 34 16:32:14 -380.600142 0.343710 BFGS: 35 16:32:15 -380.663898 0.371026 BFGS: 36 16:32:15 -380.729805 0.393259 BFGS: 37 16:32:15 -380.797374 0.411853 BFGS: 38 16:32:16 -380.866261 0.427715 BFGS: 39 16:32:16 -380.936218 0.441446 BFGS: 40 16:32:16 -381.007060 0.453462 BFGS: 41 16:32:17 -381.078645 0.464065 BFGS: 42 16:32:17 -381.150862 0.473479 BFGS: 43 16:32:18 -381.223623 0.481877 BFGS: 44 16:32:18 -381.296855 0.489395 BFGS: 45 16:32:18 -381.370497 0.496140 BFGS: 46 16:32:19 -381.444498 0.502200 BFGS: 47 16:32:19 -381.518815 0.507650 BFGS: 48 16:32:20 -381.593407 0.512551 BFGS: 49 16:32:20 -381.668242 0.516955 BFGS: 50 16:32:21 -381.743289 0.520908 BFGS: 51 16:32:21 -381.818520 0.524451 BFGS: 52 16:32:22 -381.893910 0.527616 BFGS: 53 16:32:22 -381.969437 0.530437 BFGS: 54 16:32:22 -382.045079 0.532939 BFGS: 55 16:32:23 -382.120818 0.535149 BFGS: 56 16:32:23 -382.196634 0.537089 BFGS: 57 16:32:24 -382.272511 0.538778 BFGS: 58 16:32:24 -382.348433 0.540237 BFGS: 59 16:32:25 -382.424386 0.541481 BFGS: 60 16:32:25 -382.500355 0.542526 BFGS: 61 16:32:26 -382.576327 0.543388 BFGS: 62 16:32:26 -382.652290 0.544078 BFGS: 63 16:32:26 -382.728233 0.544610 BFGS: 64 16:32:27 -382.804144 0.544995 BFGS: 65 16:32:27 -382.880014 0.545242 BFGS: 66 16:32:27 -382.955833 0.545362 BFGS: 67 16:32:28 -383.031591 0.545364 BFGS: 68 16:32:28 -383.107280 0.545256 BFGS: 69 16:32:28 -383.182892 0.545045 BFGS: 70 16:32:29 -383.258420 0.544740 BFGS: 71 16:32:29 -383.333855 0.544345 BFGS: 72 16:32:29 -383.409192 0.543868 BFGS: 73 16:32:30 -383.484423 0.543314 BFGS: 74 16:32:30 -383.559543 0.542689 BFGS: 75 16:32:30 -383.634546 0.541996 BFGS: 76 16:32:31 -383.709427 0.541242 BFGS: 77 16:32:31 -383.784180 0.540429 BFGS: 78 16:32:31 -383.858800 0.539562 BFGS: 79 16:32:32 -383.933284 0.538645 BFGS: 80 16:32:32 -384.007626 0.537680 BFGS: 81 16:32:33 -384.081822 0.536670 BFGS: 82 16:32:33 -384.155868 0.535620 BFGS: 83 16:32:33 -384.229761 0.534530 BFGS: 84 16:32:34 -384.303498 0.533404 BFGS: 85 16:32:34 -384.377073 0.532244 BFGS: 86 16:32:35 -384.450485 0.531051 BFGS: 87 16:32:35 -384.523730 0.529828 BFGS: 88 16:32:36 -384.596805 0.528577 BFGS: 89 16:32:36 -384.669707 0.527299 BFGS: 90 16:32:36 -384.742433 0.525995 BFGS: 91 16:32:37 -384.814981 0.524668 BFGS: 92 16:32:37 -384.887348 0.523318 BFGS: 93 16:32:37 -384.959532 0.521946 BFGS: 94 16:32:37 -385.031530 0.520554 BFGS: 95 16:32:37 -385.103339 0.519142 BFGS: 96 16:32:38 -385.174957 0.517711 BFGS: 97 16:32:38 -385.246383 0.516263 BFGS: 98 16:32:39 -385.317614 0.514798 BFGS: 99 16:32:39 -385.388647 0.513317 BFGS: 100 16:32:40 -385.459481 0.511820 BFGS: 101 16:32:40 -385.530114 0.510307 BFGS: 102 16:32:40 -385.600543 0.508781 BFGS: 103 16:32:41 -385.670767 0.507240 BFGS: 104 16:32:41 -385.740783 0.505686 BFGS: 105 16:32:41 -385.810590 0.504119 BFGS: 106 16:32:42 -385.880186 0.502539 BFGS: 107 16:32:43 -385.949568 0.500946 BFGS: 108 16:32:43 -386.018736 0.499342 BFGS: 109 16:32:44 -386.087687 0.497725 BFGS: 110 16:32:45 -386.156418 0.496097 BFGS: 111 16:32:45 -386.224930 0.494458 BFGS: 112 16:32:46 -386.293218 0.492807 BFGS: 113 16:32:46 -386.361283 0.491146 BFGS: 114 16:32:47 -386.429121 0.489474 BFGS: 115 16:32:47 -386.496732 0.487791 BFGS: 116 16:32:48 -386.564112 0.486098 BFGS: 117 16:32:48 -386.631262 0.484394 BFGS: 118 16:32:49 -386.698178 0.482680 BFGS: 119 16:32:49 -386.764858 0.480956 BFGS: 120 16:32:50 -386.831302 0.479222 BFGS: 121 16:32:51 -386.897507 0.477477 BFGS: 122 16:32:51 -386.963472 0.475723 BFGS: 123 16:32:52 -387.029194 0.473959 BFGS: 124 16:32:53 -387.094671 0.472184 BFGS: 125 16:32:53 -387.159903 0.470400 BFGS: 126 16:32:53 -387.224887 0.468606 BFGS: 127 16:32:54 -387.289621 0.466802 BFGS: 128 16:32:54 -387.354103 0.464989 BFGS: 129 16:32:55 -387.418332 0.463165 BFGS: 130 16:32:55 -387.482305 0.461331 BFGS: 131 16:32:56 -387.546021 0.459488 BFGS: 132 16:32:56 -387.609478 0.457635 BFGS: 133 16:32:57 -387.672674 0.455771 BFGS: 134 16:32:57 -387.735607 0.453898 BFGS: 135 16:32:58 -387.798275 0.452014 BFGS: 136 16:32:58 -387.860676 0.450121 BFGS: 137 16:32:58 -387.922808 0.448217 BFGS: 138 16:32:59 -387.984670 0.446304 BFGS: 139 16:33:00 -388.046258 0.444380 BFGS: 140 16:33:00 -388.107572 0.442445 BFGS: 141 16:33:01 -388.168609 0.440501 BFGS: 142 16:33:02 -388.229368 0.438546 BFGS: 143 16:33:03 -388.289845 0.436580 BFGS: 144 16:33:04 -388.350040 0.434604 BFGS: 145 16:33:04 -388.409950 0.432618 BFGS: 146 16:33:05 -388.469572 0.430620 BFGS: 147 16:33:05 -388.528906 0.428612 BFGS: 148 16:33:06 -388.587948 0.426593 BFGS: 149 16:33:06 -388.646697 0.424563 BFGS: 150 16:33:07 -388.705150 0.422522 BFGS: 151 16:33:08 -388.763305 0.420470 BFGS: 152 16:33:08 -388.821161 0.418406 BFGS: 153 16:33:09 -388.878715 0.416332 BFGS: 154 16:33:09 -388.935964 0.414245 BFGS: 155 16:33:10 -388.992907 0.412148 BFGS: 156 16:33:10 -389.049540 0.410038 BFGS: 157 16:33:11 -389.105863 0.407917 BFGS: 158 16:33:12 -389.161872 0.405785 BFGS: 159 16:33:12 -389.217566 0.403640 BFGS: 160 16:33:13 -389.272942 0.401483 BFGS: 161 16:33:13 -389.327997 0.399313 BFGS: 162 16:33:14 -389.382729 0.397132 BFGS: 163 16:33:15 -389.437137 0.394938 BFGS: 164 16:33:15 -389.491216 0.392731 BFGS: 165 16:33:16 -389.544966 0.390512 BFGS: 166 16:33:17 -389.598383 0.388280 BFGS: 167 16:33:17 -389.651465 0.386035 BFGS: 168 16:33:18 -389.704210 0.383776 BFGS: 169 16:33:19 -389.756615 0.381505 BFGS: 170 16:33:19 -389.808677 0.379220 BFGS: 171 16:33:20 -389.860394 0.376921 BFGS: 172 16:33:21 -389.911764 0.374609 BFGS: 173 16:33:21 -389.962783 0.372283 BFGS: 174 16:33:22 -390.013449 0.369943 BFGS: 175 16:33:22 -390.063760 0.367588 BFGS: 176 16:33:22 -390.113712 0.365219 BFGS: 177 16:33:23 -390.163304 0.362836 BFGS: 178 16:33:23 -390.212531 0.360437 BFGS: 179 16:33:23 -390.261393 0.358024 BFGS: 180 16:33:24 -390.309884 0.355596 BFGS: 181 16:33:24 -390.358004 0.353152 BFGS: 182 16:33:24 -390.405749 0.350693 BFGS: 183 16:33:25 -390.453116 0.348218 BFGS: 184 16:33:25 -390.500102 0.345727 BFGS: 185 16:33:26 -390.546704 0.343220 BFGS: 186 16:33:26 -390.592920 0.340697 BFGS: 187 16:33:26 -390.638747 0.338157 BFGS: 188 16:33:27 -390.684180 0.335600 BFGS: 189 16:33:27 -390.729218 0.333026 BFGS: 190 16:33:28 -390.773858 0.330435 BFGS: 191 16:33:28 -390.818095 0.327826 BFGS: 192 16:33:28 -390.861928 0.325199 BFGS: 193 16:33:29 -390.905353 0.322554 BFGS: 194 16:33:29 -390.948366 0.319891 BFGS: 195 16:33:30 -390.990965 0.317209 BFGS: 196 16:33:31 -391.033146 0.314509 BFGS: 197 16:33:31 -391.074905 0.311789 BFGS: 198 16:33:31 -391.116241 0.309049 BFGS: 199 16:33:32 -391.157149 0.306290 BFGS: 200 16:33:32 -391.197625 0.303510 BFGS: 201 16:33:33 -391.237668 0.300710 BFGS: 202 16:33:33 -391.277272 0.297889 BFGS: 203 16:33:33 -391.316434 0.295047 BFGS: 204 16:33:34 -391.355152 0.292183 BFGS: 205 16:33:34 -391.393421 0.289297 BFGS: 206 16:33:35 -391.431237 0.286389 BFGS: 207 16:33:35 -391.468598 0.283458 BFGS: 208 16:33:35 -391.505499 0.280504 BFGS: 209 16:33:36 -391.541937 0.277526 BFGS: 210 16:33:36 -391.577908 0.274524 BFGS: 211 16:33:36 -391.613407 0.271497 BFGS: 212 16:33:36 -391.648433 0.268445 BFGS: 213 16:33:36 -391.682979 0.265368 BFGS: 214 16:33:36 -391.717043 0.262264 BFGS: 215 16:33:37 -391.750620 0.259134 BFGS: 216 16:33:37 -391.783707 0.255977 BFGS: 217 16:33:37 -391.816299 0.252792 BFGS: 218 16:33:37 -391.848392 0.249578 BFGS: 219 16:33:38 -391.879982 0.246336 BFGS: 220 16:33:38 -391.911065 0.243063 BFGS: 221 16:33:38 -391.941637 0.239761 BFGS: 222 16:33:39 -391.971693 0.236427 BFGS: 223 16:33:39 -392.001228 0.233061 BFGS: 224 16:33:39 -392.030239 0.229662 BFGS: 225 16:33:39 -392.058721 0.226230 BFGS: 226 16:33:40 -392.086670 0.222763 BFGS: 227 16:33:40 -392.114080 0.219261 BFGS: 228 16:33:40 -392.140947 0.215723 BFGS: 229 16:33:40 -392.167266 0.212147 BFGS: 230 16:33:41 -392.193033 0.208533 BFGS: 231 16:33:41 -392.218243 0.204879 BFGS: 232 16:33:41 -392.242891 0.201185 BFGS: 233 16:33:42 -392.266972 0.197448 BFGS: 234 16:33:42 -392.290480 0.193669 BFGS: 235 16:33:42 -392.313411 0.189844 BFGS: 236 16:33:43 -392.335760 0.185973 BFGS: 237 16:33:43 -392.357520 0.182054 BFGS: 238 16:33:44 -392.378688 0.178086 BFGS: 239 16:33:44 -392.399256 0.174066 BFGS: 240 16:33:44 -392.419221 0.169993 BFGS: 241 16:33:45 -392.438576 0.165864 BFGS: 242 16:33:45 -392.457315 0.161677 BFGS: 243 16:33:45 -392.475433 0.157430 BFGS: 244 16:33:46 -392.492923 0.153120 BFGS: 245 16:33:46 -392.509780 0.148744 BFGS: 246 16:33:47 -392.525997 0.144298 BFGS: 247 16:33:47 -392.541569 0.139782 BFGS: 248 16:33:47 -392.556488 0.135185 BFGS: 249 16:33:48 -392.570748 0.130514 BFGS: 250 16:33:48 -392.584342 0.125747 BFGS: 251 16:33:48 -392.597264 0.120908 BFGS: 252 16:33:49 -392.609506 0.115937 BFGS: 253 16:33:49 -392.621062 0.110930 BFGS: 254 16:33:50 -392.631920 0.105677 BFGS: 255 16:33:50 -392.642081 0.100578 BFGS: 256 16:33:50 -392.651521 0.094787 BFGS: 257 16:33:51 -392.660263 0.090026 BFGS: 258 16:33:51 -392.668236 0.082631 BFGS: 259 16:33:52 -392.675547 0.080407 BFGS: 260 16:33:52 -392.681961 0.067135 BFGS: 261 16:33:53 -392.687831 0.072906 BFGS: 262 16:33:53 -392.692720 0.055547 BFGS: 263 16:33:53 -392.696970 0.054780 BFGS: 264 16:33:54 -392.700356 0.044437 BFGS: 265 16:33:54 -392.702962 0.038195 BFGS: 266 16:33:54 -392.704732 0.028654 BFGS: 267 16:33:55 -392.705652 0.019511 BFGS: 268 16:33:55 -392.705800 0.012821 BFGS: 269 16:33:56 -392.705853 0.010018 BFGS: 270 16:33:56 -392.705965 0.002189 BFGS: 271 16:33:57 -392.705988 0.000775 BFGS: 272 16:33:57 -392.705991 0.000799 BFGS: 273 16:33:58 -392.705991 0.000291 BFGS: 274 16:33:58 -392.705991 0.000135 BFGS: 275 16:33:59 -392.705991 0.000048 BFGS: 276 16:33:59 -392.705991 0.000012 BFGS: 277 16:34:00 -392.705991 0.000003 BFGS: 278 16:34:00 -392.705991 0.000000 BFGS: 279 16:34:01 -392.705991 0.000000 BFGS: 280 16:34:01 -392.705991 0.000000 Minimization converged after 280 steps. Maximum force component: 5.0859931561290075e-09 eV/Angstrom Maximum stress component: 2.2605161913766956e-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 0.00000000e+00] [9.52466720e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.72416608e-32 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 5.56237436e-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 5.56237436e-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] [5.56237436e-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 5.56237436e-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 5.56237436e-03 6.61440016e-01] [9.94437626e-01 1.61440016e-01 8.38559984e-01] [4.94437626e-01 8.38559984e-01 6.61440016e-01] [5.56237436e-03 3.38559984e-01 3.38559984e-01] [6.61440016e-01 6.61440016e-01 5.56237436e-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 5.56237436e-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 5.56237436e-03 3.38559984e-01] [5.56237436e-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] [5.56237436e-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 5.56237436e-03] [3.38559984e-01 5.05562374e-01 8.38559984e-01] [5.05562374e-01 3.38559984e-01 8.38559984e-01]] cellpar = Cell([[16.085104319444234, -4.86625274823413e-32, -3.912645911276378e-32], [1.046691980896513e-32, 16.085104319444234, 1.1434744434099839e-17], [3.9184796788564635e-32, 1.143474443409982e-17, 16.085104319444234]]) 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] [ 4.64181530e-10 4.64181530e-10 4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 -4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 -4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [-4.64181530e-10 4.64181530e-10 4.64181530e-10] [-4.64181530e-10 4.64181530e-10 4.64181530e-10] [ 4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [ 4.64181530e-10 4.64181530e-10 4.64181530e-10] [-4.64181530e-10 -4.64181530e-10 -4.64181530e-10] [-1.38165789e-09 -1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 -5.08599316e-09] [ 5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 1.38165789e-09] [-5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 1.38165789e-09] [-1.38165789e-09 5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 5.08599316e-09] [-1.38165789e-09 5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 -5.08599316e-09 1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [ 5.08599316e-09 -1.38165789e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 1.38165789e-09 1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 5.08599316e-09] [-5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [ 5.08599316e-09 -1.38165789e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 1.38165789e-09] [-5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [ 5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 1.38165789e-09] [-1.38165789e-09 5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 5.08599316e-09] [-1.38165789e-09 5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 -5.08599316e-09 1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [ 5.08599316e-09 -1.38165789e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 1.38165789e-09 1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 5.08599316e-09 -1.38165789e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 -5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 1.38165789e-09] [-5.08599316e-09 1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 5.08599316e-09] [-1.38165789e-09 1.38165789e-09 -5.08599316e-09] [ 5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 1.38165789e-09] [-1.38165789e-09 5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 -5.08599316e-09 1.38165789e-09] [ 1.38165789e-09 1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 -1.38165789e-09 5.08599316e-09] [ 1.38165789e-09 5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 -5.08599316e-09 1.38165789e-09] [-5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [-5.08599316e-09 1.38165789e-09 1.38165789e-09] [ 1.38165789e-09 -1.38165789e-09 5.08599316e-09] [-5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [ 1.38165789e-09 5.08599316e-09 -1.38165789e-09] [-1.38165789e-09 1.38165789e-09 -5.08599316e-09] [-1.38165789e-09 -5.08599316e-09 1.38165789e-09] [ 5.08599316e-09 1.38165789e-09 1.38165789e-09] [-1.38165789e-09 -1.38165789e-09 5.08599316e-09] [ 5.08599316e-09 -1.38165789e-09 -1.38165789e-09] [-1.38165789e-09 5.08599316e-09 -1.38165789e-09] [ 1.38165789e-09 1.38165789e-09 -5.08599316e-09] [ 1.38165789e-09 -5.08599316e-09 1.38165789e-09] [-5.08599316e-09 1.38165789e-09 1.38165789e-09]] stress = [ 2.26051619e-11 2.26051619e-11 2.26051619e-11 2.81844928e-30 -4.06528883e-33 -5.28076737e-51] energy per atom = -2.8875440546902276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0