element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 09:36:04 -104.161940 1.535485 BFGS: 1 09:36:05 -104.548429 1.342172 BFGS: 2 09:36:05 -105.145763 1.030991 BFGS: 3 09:36:05 -105.520379 0.916562 BFGS: 4 09:36:05 -105.833800 0.953147 BFGS: 5 09:36:05 -106.149275 1.040004 BFGS: 6 09:36:05 -106.464022 1.061240 BFGS: 7 09:36:05 -106.754909 1.229989 BFGS: 8 09:36:05 -106.996826 1.359733 BFGS: 9 09:36:05 -107.227612 1.333075 BFGS: 10 09:36:05 -107.557776 0.995689 BFGS: 11 09:36:05 -108.073369 0.445410 BFGS: 12 09:36:05 -108.275480 0.863257 BFGS: 13 09:36:05 -108.608282 1.452081 BFGS: 14 09:36:05 -109.153662 2.040311 BFGS: 15 09:36:05 -109.988622 2.445156 BFGS: 16 09:36:06 -111.041777 2.668862 BFGS: 17 09:36:06 -112.224988 2.760959 BFGS: 18 09:36:06 -113.383323 2.725354 BFGS: 19 09:36:06 -114.445742 2.605295 BFGS: 20 09:36:06 -115.378005 2.437867 BFGS: 21 09:36:06 -116.402122 2.303170 BFGS: 22 09:36:06 -117.224060 2.195506 BFGS: 23 09:36:06 -118.033803 2.052240 BFGS: 24 09:36:06 -118.809376 1.892209 BFGS: 25 09:36:06 -119.532204 1.802066 BFGS: 26 09:36:06 -120.195679 1.708230 BFGS: 27 09:36:06 -120.802059 1.585789 BFGS: 28 09:36:06 -121.357123 1.433369 BFGS: 29 09:36:06 -121.865865 1.252140 BFGS: 30 09:36:06 -122.330065 1.125089 BFGS: 31 09:36:06 -122.748214 1.058140 BFGS: 32 09:36:06 -123.117753 1.004440 BFGS: 33 09:36:07 -123.437917 0.936198 BFGS: 34 09:36:07 -123.710842 0.854334 BFGS: 35 09:36:07 -123.941005 0.765087 BFGS: 36 09:36:07 -124.135024 0.677036 BFGS: 37 09:36:07 -124.302074 0.597022 BFGS: 38 09:36:07 -124.453293 0.527612 BFGS: 39 09:36:07 -124.599790 0.476006 BFGS: 40 09:36:07 -124.750100 0.588067 BFGS: 41 09:36:07 -124.904813 0.696027 BFGS: 42 09:36:07 -125.075004 0.799281 BFGS: 43 09:36:07 -125.274608 0.902046 BFGS: 44 09:36:07 -125.521290 1.006455 BFGS: 45 09:36:07 -125.831172 1.113160 BFGS: 46 09:36:07 -126.210872 1.221118 BFGS: 47 09:36:07 -126.699061 1.334443 BFGS: 48 09:36:07 -127.226894 1.430042 BFGS: 49 09:36:07 -127.767966 1.502727 BFGS: 50 09:36:08 -128.272122 1.527208 BFGS: 51 09:36:08 -128.744438 1.501213 BFGS: 52 09:36:08 -129.192042 1.428806 BFGS: 53 09:36:08 -129.567886 1.346625 BFGS: 54 09:36:08 -129.695137 1.311305 BFGS: 55 09:36:08 -129.732430 1.278805 BFGS: 56 09:36:08 -129.781905 1.234069 BFGS: 57 09:36:08 -129.830703 1.187646 BFGS: 58 09:36:08 -129.879812 1.142351 BFGS: 59 09:36:08 -129.929184 1.098174 BFGS: 60 09:36:08 -129.978649 1.055937 BFGS: 61 09:36:08 -130.028022 1.015908 BFGS: 62 09:36:08 -130.077152 0.978457 BFGS: 63 09:36:08 -130.125922 0.943811 BFGS: 64 09:36:08 -130.174255 0.912189 BFGS: 65 09:36:08 -130.222111 0.883751 BFGS: 66 09:36:09 -130.269489 0.858618 BFGS: 67 09:36:09 -130.316419 0.836857 BFGS: 68 09:36:09 -130.362961 0.818475 BFGS: 69 09:36:09 -130.409193 0.803407 BFGS: 70 09:36:09 -130.455211 0.791499 BFGS: 71 09:36:09 -130.501114 0.782492 BFGS: 72 09:36:09 -130.546996 0.775983 BFGS: 73 09:36:09 -130.592992 0.771871 BFGS: 74 09:36:09 -130.639317 0.769483 BFGS: 75 09:36:09 -130.686104 0.768164 BFGS: 76 09:36:09 -130.733407 0.767090 BFGS: 77 09:36:09 -130.781210 0.765458 BFGS: 78 09:36:09 -130.829438 0.762464 BFGS: 79 09:36:09 -130.877988 0.757393 BFGS: 80 09:36:10 -130.927309 0.746841 BFGS: 81 09:36:10 -130.976904 0.737468 BFGS: 82 09:36:10 -131.026888 0.723589 BFGS: 83 09:36:10 -131.077086 0.709236 BFGS: 84 09:36:10 -131.127538 0.691466 BFGS: 85 09:36:10 -131.178107 0.673068 BFGS: 86 09:36:10 -131.228809 0.652337 BFGS: 87 09:36:10 -131.279531 0.631512 BFGS: 88 09:36:10 -131.330290 0.609333 BFGS: 89 09:36:10 -131.380988 0.587714 BFGS: 90 09:36:10 -131.431653 0.565432 BFGS: 91 09:36:10 -131.482200 0.544160 BFGS: 92 09:36:10 -131.532664 0.542082 BFGS: 93 09:36:10 -131.582967 0.546273 BFGS: 94 09:36:11 -131.633153 0.550277 BFGS: 95 09:36:11 -131.683146 0.553670 BFGS: 96 09:36:11 -131.732997 0.556937 BFGS: 97 09:36:11 -131.782628 0.559620 BFGS: 98 09:36:11 -131.832097 0.562250 BFGS: 99 09:36:11 -131.881325 0.564322 BFGS: 100 09:36:11 -131.930377 0.566425 BFGS: 101 09:36:11 -131.979170 0.567997 BFGS: 102 09:36:11 -132.027779 0.569701 BFGS: 103 09:36:11 -132.076114 0.570900 BFGS: 104 09:36:11 -132.124264 0.572349 BFGS: 105 09:36:11 -132.172134 0.573321 BFGS: 106 09:36:11 -132.219824 0.574677 BFGS: 107 09:36:11 -132.267236 0.575591 BFGS: 108 09:36:11 -132.314484 0.577037 BFGS: 109 09:36:12 -132.361466 0.578087 BFGS: 110 09:36:12 -132.408312 0.579828 BFGS: 111 09:36:12 -132.454919 0.581239 BFGS: 112 09:36:12 -132.501429 0.583499 BFGS: 113 09:36:12 -132.547746 0.585529 BFGS: 114 09:36:12 -132.594019 0.588552 BFGS: 115 09:36:12 -132.640166 0.591487 BFGS: 116 09:36:12 -132.686335 0.595526 BFGS: 117 09:36:12 -132.732467 0.599670 BFGS: 118 09:36:12 -132.778698 0.604965 BFGS: 119 09:36:12 -132.824991 0.610614 BFGS: 120 09:36:12 -132.871372 0.617084 BFGS: 121 09:36:12 -132.917956 0.624302 BFGS: 122 09:36:13 -132.964883 0.632459 BFGS: 123 09:36:13 -133.012287 0.641410 BFGS: 124 09:36:13 -133.060317 0.651224 BFGS: 125 09:36:13 -133.109119 0.661790 BFGS: 126 09:36:13 -133.158851 0.673133 BFGS: 127 09:36:13 -133.209667 0.685155 BFGS: 128 09:36:13 -133.261734 0.697853 BFGS: 129 09:36:13 -133.315213 0.711133 BFGS: 130 09:36:13 -133.370278 0.724965 BFGS: 131 09:36:13 -133.427095 0.739252 BFGS: 132 09:36:13 -133.485839 0.753939 BFGS: 133 09:36:13 -133.546678 0.768922 BFGS: 134 09:36:13 -133.609783 0.784123 BFGS: 135 09:36:13 -133.675313 0.799426 BFGS: 136 09:36:13 -133.743428 0.814731 BFGS: 137 09:36:13 -133.814269 0.829912 BFGS: 138 09:36:13 -133.887971 0.844855 BFGS: 139 09:36:13 -133.964650 0.859429 BFGS: 140 09:36:13 -134.044406 0.873517 BFGS: 141 09:36:13 -134.127321 0.886996 BFGS: 142 09:36:14 -134.213459 0.899763 BFGS: 143 09:36:14 -134.302869 0.911721 BFGS: 144 09:36:14 -134.395586 0.922797 BFGS: 145 09:36:14 -134.491638 0.932936 BFGS: 146 09:36:14 -134.591053 0.942115 BFGS: 147 09:36:14 -134.693864 0.950333 BFGS: 148 09:36:14 -134.800125 0.957626 BFGS: 149 09:36:15 -134.909912 0.964053 BFGS: 150 09:36:15 -135.023345 0.969707 BFGS: 151 09:36:15 -135.140593 0.974707 BFGS: 152 09:36:15 -135.261890 0.979197 BFGS: 153 09:36:15 -135.387547 0.983338 BFGS: 154 09:36:15 -135.517965 0.987306 BFGS: 155 09:36:15 -135.653642 0.991283 BFGS: 156 09:36:15 -135.795185 0.995443 BFGS: 157 09:36:15 -135.943302 0.999937 BFGS: 158 09:36:15 -136.098795 1.004870 BFGS: 159 09:36:15 -136.260281 1.010200 BFGS: 160 09:36:15 -136.425607 1.015753 BFGS: 161 09:36:15 -136.594438 1.021294 BFGS: 162 09:36:16 -136.766213 1.026427 BFGS: 163 09:36:16 -136.940126 1.030595 BFGS: 164 09:36:16 -137.115194 1.033015 BFGS: 165 09:36:16 -137.290165 1.034298 BFGS: 166 09:36:16 -137.463454 1.032761 BFGS: 167 09:36:16 -137.635357 1.033994 BFGS: 168 09:36:16 -137.805630 1.039638 BFGS: 169 09:36:16 -137.977019 1.059230 BFGS: 170 09:36:16 -138.153901 1.100931 BFGS: 171 09:36:16 -138.346979 1.172458 BFGS: 172 09:36:16 -138.569924 1.283191 BFGS: 173 09:36:16 -138.833676 1.423976 BFGS: 174 09:36:16 -139.142423 1.585416 BFGS: 175 09:36:16 -139.499508 1.802564 BFGS: 176 09:36:16 -139.899013 2.033513 BFGS: 177 09:36:16 -140.319569 2.225250 BFGS: 178 09:36:16 -140.733739 2.358588 BFGS: 179 09:36:17 -141.121656 2.428331 BFGS: 180 09:36:17 -141.509783 2.484422 BFGS: 181 09:36:17 -141.855350 2.486318 BFGS: 182 09:36:17 -142.225913 2.512925 BFGS: 183 09:36:17 -142.529853 2.470182 BFGS: 184 09:36:17 -142.866654 2.464007 BFGS: 185 09:36:17 -143.151936 2.407404 BFGS: 186 09:36:17 -143.444909 2.362230 BFGS: 187 09:36:17 -143.711858 2.293176 BFGS: 188 09:36:17 -143.974480 2.223149 BFGS: 189 09:36:17 -144.220390 2.138672 BFGS: 190 09:36:17 -144.458506 2.049210 BFGS: 191 09:36:17 -144.683509 1.948641 BFGS: 192 09:36:17 -144.899847 1.841548 BFGS: 193 09:36:17 -145.104840 1.724634 BFGS: 194 09:36:17 -145.301106 1.600389 BFGS: 195 09:36:18 -145.487112 1.466775 BFGS: 196 09:36:18 -145.664616 1.325253 BFGS: 197 09:36:18 -145.832640 1.174411 BFGS: 198 09:36:18 -145.992466 1.015140 BFGS: 199 09:36:18 -146.143371 0.846457 BFGS: 200 09:36:18 -146.286385 0.669298 BFGS: 201 09:36:18 -146.421036 0.484235 BFGS: 202 09:36:18 -146.548367 0.389468 BFGS: 203 09:36:18 -146.667634 0.350488 BFGS: 204 09:36:18 -146.779317 0.324303 BFGS: 205 09:36:19 -146.884433 0.314578 BFGS: 206 09:36:19 -146.993997 0.340976 BFGS: 207 09:36:19 -147.136370 0.449291 BFGS: 208 09:36:19 -147.301622 0.556510 BFGS: 209 09:36:19 -147.482308 0.660565 BFGS: 210 09:36:19 -147.667504 0.769045 BFGS: 211 09:36:19 -147.834028 0.946495 BFGS: 212 09:36:19 -147.976114 1.010650 BFGS: 213 09:36:19 -148.099991 1.034636 BFGS: 214 09:36:19 -148.228080 1.074183 BFGS: 215 09:36:20 -148.381536 1.234562 BFGS: 216 09:36:20 -148.491950 1.240102 BFGS: 217 09:36:20 -148.600022 1.252168 BFGS: 218 09:36:20 -148.705709 1.261979 BFGS: 219 09:36:20 -148.808823 1.268763 BFGS: 220 09:36:20 -148.909980 1.274199 BFGS: 221 09:36:20 -149.009284 1.277781 BFGS: 222 09:36:20 -149.107085 1.280708 BFGS: 223 09:36:20 -149.203479 1.282537 BFGS: 224 09:36:20 -149.298726 1.284245 BFGS: 225 09:36:21 -149.392917 1.285444 BFGS: 226 09:36:21 -149.486266 1.286970 BFGS: 227 09:36:21 -149.578872 1.288497 BFGS: 228 09:36:21 -149.670926 1.290756 BFGS: 229 09:36:21 -149.762545 1.293493 BFGS: 230 09:36:21 -149.853908 1.297352 BFGS: 231 09:36:21 -149.945157 1.302163 BFGS: 232 09:36:21 -150.036462 1.308496 BFGS: 233 09:36:21 -150.128110 1.316352 BFGS: 234 09:36:21 -150.220270 1.326080 BFGS: 235 09:36:21 -150.313120 1.337649 BFGS: 236 09:36:21 -150.406844 1.351320 BFGS: 237 09:36:21 -150.501620 1.366967 BFGS: 238 09:36:21 -150.597596 1.384639 BFGS: 239 09:36:22 -150.694889 1.403968 BFGS: 240 09:36:22 -150.793543 1.424637 BFGS: 241 09:36:22 -150.893527 1.445891 BFGS: 242 09:36:22 -150.994693 1.466958 BFGS: 243 09:36:22 -151.096783 1.486716 BFGS: 244 09:36:22 -151.199423 1.504130 BFGS: 245 09:36:22 -151.302170 1.518096 BFGS: 246 09:36:22 -151.404555 1.527876 BFGS: 247 09:36:22 -151.506151 1.532950 BFGS: 248 09:36:22 -151.606598 1.533269 BFGS: 249 09:36:22 -151.706009 1.529767 BFGS: 250 09:36:22 -151.804227 1.522628 BFGS: 251 09:36:22 -151.901117 1.512365 BFGS: 252 09:36:23 -151.996595 1.499258 BFGS: 253 09:36:23 -152.090594 1.483828 BFGS: 254 09:36:23 -152.183061 1.466281 BFGS: 255 09:36:23 -152.273957 1.447066 BFGS: 256 09:36:23 -152.363236 1.426274 BFGS: 257 09:36:23 -152.450875 1.404297 BFGS: 258 09:36:23 -152.536826 1.381115 BFGS: 259 09:36:23 -152.621082 1.357099 BFGS: 260 09:36:23 -152.703590 1.332116 BFGS: 261 09:36:23 -152.784359 1.306560 BFGS: 262 09:36:23 -152.863324 1.280165 BFGS: 263 09:36:23 -152.940515 1.253405 BFGS: 264 09:36:23 -153.015847 1.225837 BFGS: 265 09:36:23 -153.089378 1.198094 BFGS: 266 09:36:24 -153.160994 1.169480 BFGS: 267 09:36:24 -153.230794 1.140907 BFGS: 268 09:36:24 -153.298615 1.111297 BFGS: 269 09:36:24 -153.364621 1.082023 BFGS: 270 09:36:24 -153.428573 1.051411 BFGS: 271 09:36:24 -153.490734 1.021571 BFGS: 272 09:36:24 -153.550748 0.989923 BFGS: 273 09:36:24 -153.609018 0.959659 BFGS: 274 09:36:24 -153.665039 0.926970 BFGS: 275 09:36:24 -153.719372 0.896335 BFGS: 276 09:36:24 -153.771374 0.862773 BFGS: 277 09:36:24 -153.821702 0.831589 BFGS: 278 09:36:25 -153.869692 0.797530 BFGS: 279 09:36:25 -153.915945 0.765536 BFGS: 280 09:36:25 -153.959922 0.731264 BFGS: 281 09:36:25 -154.002065 0.698424 BFGS: 282 09:36:25 -154.042007 0.663993 BFGS: 283 09:36:25 -154.080037 0.630447 BFGS: 284 09:36:25 -154.115921 0.595826 BFGS: 285 09:36:25 -154.149843 0.561738 BFGS: 286 09:36:25 -154.181659 0.526920 BFGS: 287 09:36:25 -154.211488 0.492435 BFGS: 288 09:36:25 -154.239239 0.457449 BFGS: 289 09:36:25 -154.264996 0.422699 BFGS: 290 09:36:25 -154.288704 0.387612 BFGS: 291 09:36:25 -154.310425 0.352732 BFGS: 292 09:36:26 -154.330130 0.317648 BFGS: 293 09:36:26 -154.347870 0.282792 BFGS: 294 09:36:26 -154.363637 0.247859 BFGS: 295 09:36:26 -154.377480 0.213225 BFGS: 296 09:36:26 -154.389408 0.178657 BFGS: 297 09:36:26 -154.399476 0.144527 BFGS: 298 09:36:26 -154.407716 0.110657 BFGS: 299 09:36:26 -154.414200 0.077494 BFGS: 300 09:36:26 -154.418995 0.045584 BFGS: 301 09:36:26 -154.422220 0.038328 BFGS: 302 09:36:26 -154.424041 0.031485 BFGS: 303 09:36:26 -154.424759 0.034772 BFGS: 304 09:36:26 -154.425213 0.040674 BFGS: 305 09:36:26 -154.426548 0.040509 BFGS: 306 09:36:26 -154.428802 0.032129 BFGS: 307 09:36:27 -154.432626 0.050114 BFGS: 308 09:36:27 -154.434541 0.146343 BFGS: 309 09:36:27 -154.443125 0.209444 BFGS: 310 09:36:27 -154.477529 0.234665 BFGS: 311 09:36:27 -154.551795 0.258585 BFGS: 312 09:36:27 -154.672600 0.331915 BFGS: 313 09:36:27 -154.828107 0.408649 BFGS: 314 09:36:27 -154.999673 0.530439 BFGS: 315 09:36:27 -155.146222 0.620364 BFGS: 316 09:36:28 -155.272521 0.691133 BFGS: 317 09:36:28 -155.379517 0.743714 BFGS: 318 09:36:28 -155.470412 0.780349 BFGS: 319 09:36:28 -155.548881 0.804636 BFGS: 320 09:36:28 -155.617751 0.818808 BFGS: 321 09:36:28 -155.679361 0.825512 BFGS: 322 09:36:28 -155.735274 0.825835 BFGS: 323 09:36:29 -155.786811 0.821601 BFGS: 324 09:36:29 -155.834764 0.813031 BFGS: 325 09:36:29 -155.879910 0.801630 BFGS: 326 09:36:30 -155.922604 0.786956 BFGS: 327 09:36:30 -155.963354 0.770606 BFGS: 328 09:36:30 -156.002244 0.751449 BFGS: 329 09:36:30 -156.039678 0.731569 BFGS: 330 09:36:30 -156.075529 0.708880 BFGS: 331 09:36:31 -156.110207 0.686492 BFGS: 332 09:36:31 -156.143382 0.660805 BFGS: 333 09:36:31 -156.175568 0.636741 BFGS: 334 09:36:31 -156.206191 0.608330 BFGS: 335 09:36:31 -156.235951 0.583231 BFGS: 336 09:36:32 -156.264025 0.552447 BFGS: 337 09:36:32 -156.291274 0.526388 BFGS: 338 09:36:32 -156.316768 0.494109 BFGS: 339 09:36:32 -156.341322 0.466501 BFGS: 340 09:36:32 -156.364161 0.433688 BFGS: 341 09:36:32 -156.385845 0.404237 BFGS: 342 09:36:32 -156.405868 0.371188 BFGS: 343 09:36:32 -156.424531 0.340161 BFGS: 344 09:36:32 -156.441537 0.306794 BFGS: 345 09:36:32 -156.457022 0.274555 BFGS: 346 09:36:32 -156.470811 0.240756 BFGS: 347 09:36:33 -156.482951 0.207563 BFGS: 348 09:36:33 -156.493331 0.173245 BFGS: 349 09:36:33 -156.501955 0.139233 BFGS: 350 09:36:33 -156.508741 0.104277 BFGS: 351 09:36:33 -156.513664 0.069429 BFGS: 352 09:36:33 -156.516649 0.034929 BFGS: 353 09:36:33 -156.517623 0.010359 BFGS: 354 09:36:33 -156.517647 0.008562 BFGS: 355 09:36:33 -156.517698 0.003347 BFGS: 356 09:36:33 -156.517700 0.000745 BFGS: 357 09:36:33 -156.517700 0.000138 BFGS: 358 09:36:33 -156.517700 0.000053 BFGS: 359 09:36:33 -156.517700 0.000006 BFGS: 360 09:36:33 -156.517700 0.000004 BFGS: 361 09:36:33 -156.517700 0.000002 BFGS: 362 09:36:33 -156.517700 0.000000 BFGS: 363 09:36:33 -156.517700 0.000000 BFGS: 364 09:36:33 -156.517700 0.000000 Minimization converged after 364 steps. Maximum force component: 3.715705313649894e-09 eV/Angstrom Maximum stress component: 1.630558528214591e-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'] basis = [[0. 0. 0.35018886] [0.66666667 0.33333333 0.68352219] [0.33333333 0.66666667 0.01685553] [1. 1. 0.64981114] [0.66666667 0.33333333 0.98314447] [0.33333333 0.66666667 0.31647781] [0.59987409 0.69974819 0.54993705] [0.30025181 0.90012591 0.54993705] [0.09987409 0.40012591 0.54993705] [0.26654076 0.03308152 0.88327038] [0.96691848 0.23345924 0.88327038] [0.76654076 0.73345924 0.88327038] [0.93320743 0.36641486 0.21660371] [0.63358514 0.56679257 0.21660371] [0.43320743 0.06679257 0.21660371] [0.40012591 0.30025181 0.45006295] [0.69974819 0.09987409 0.45006295] [0.90012591 0.59987409 0.45006295] [0.06679257 0.63358514 0.78339629] [0.36641486 0.43320743 0.78339629] [0.56679257 0.93320743 0.78339629] [0.73345924 0.96691848 0.11672962] [0.03308152 0.76654076 0.11672962] [0.23345924 0.26654076 0.11672962]] cellpar = Cell([[6.885993535412316, -2.709170873914476e-12, 1.6753834745220516e-15], [-3.4429967677038014, 5.963445331963736, 4.809199552204013e-15], [1.2292624878077547e-15, 7.952903124216005e-15, 8.43358526707299]]) forces = [[-4.70383213e-25 -3.04319612e-24 -3.22713133e-09] [-4.70380799e-25 -3.04319612e-24 -3.22713133e-09] [-4.70382911e-25 -3.04319665e-24 -3.22713133e-09] [ 4.70374838e-25 3.04319808e-24 3.22713133e-09] [ 4.70376649e-25 3.04319704e-24 3.22713133e-09] [ 4.70377781e-25 3.04319717e-24 3.22713133e-09] [ 1.08310188e-09 -2.44176977e-09 -3.71570531e-09] [ 1.57308371e-09 2.15887862e-09 -3.71570531e-09] [-2.65618559e-09 2.82891144e-10 -3.71570531e-09] [ 1.08310188e-09 -2.44176977e-09 -3.71570531e-09] [ 1.57308371e-09 2.15887862e-09 -3.71570531e-09] [-2.65618559e-09 2.82891144e-10 -3.71570531e-09] [ 1.08310188e-09 -2.44176977e-09 -3.71570531e-09] [ 1.57308371e-09 2.15887862e-09 -3.71570531e-09] [-2.65618559e-09 2.82891144e-10 -3.71570531e-09] [-1.08310188e-09 2.44176977e-09 3.71570531e-09] [-1.57308371e-09 -2.15887862e-09 3.71570531e-09] [ 2.65618559e-09 -2.82891144e-10 3.71570531e-09] [-1.08310188e-09 2.44176977e-09 3.71570531e-09] [-1.57308371e-09 -2.15887862e-09 3.71570531e-09] [ 2.65618559e-09 -2.82891144e-10 3.71570531e-09] [-1.08310188e-09 2.44176977e-09 3.71570531e-09] [-1.57308371e-09 -2.15887862e-09 3.71570531e-09] [ 2.65618559e-09 -2.82891144e-10 3.71570531e-09]] stress = [ 1.63055853e-10 1.63055853e-10 9.52283387e-11 4.55698255e-26 5.33516184e-26 -2.41237174e-25] energy per atom = -6.521570824712242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cP8_205_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.