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 16:07:59 -104.161940 1.5355 BFGS: 1 16:07:59 -104.548429 1.3422 BFGS: 2 16:07:59 -105.145763 1.0310 BFGS: 3 16:07:59 -105.520379 0.9166 BFGS: 4 16:08:00 -105.833800 0.9531 BFGS: 5 16:08:00 -106.149275 1.0400 BFGS: 6 16:08:00 -106.464022 1.0612 BFGS: 7 16:08:00 -106.754909 1.2300 BFGS: 8 16:08:01 -106.996826 1.3597 BFGS: 9 16:08:01 -107.227612 1.3331 BFGS: 10 16:08:01 -107.557776 0.9957 BFGS: 11 16:08:01 -108.073369 0.4454 BFGS: 12 16:08:01 -108.275480 0.8633 BFGS: 13 16:08:01 -108.608282 1.4521 BFGS: 14 16:08:01 -109.153662 2.0403 BFGS: 15 16:08:02 -109.988622 2.4452 BFGS: 16 16:08:02 -111.041777 2.6689 BFGS: 17 16:08:02 -112.224988 2.7610 BFGS: 18 16:08:02 -113.383323 2.7254 BFGS: 19 16:08:02 -114.445742 2.6053 BFGS: 20 16:08:02 -115.378005 2.4379 BFGS: 21 16:08:02 -116.402122 2.3032 BFGS: 22 16:08:02 -117.224060 2.1955 BFGS: 23 16:08:02 -118.033803 2.0522 BFGS: 24 16:08:02 -118.809376 1.8922 BFGS: 25 16:08:02 -119.532204 1.8021 BFGS: 26 16:08:02 -120.195679 1.7082 BFGS: 27 16:08:02 -120.802059 1.5858 BFGS: 28 16:08:02 -121.357123 1.4334 BFGS: 29 16:08:02 -121.865865 1.2521 BFGS: 30 16:08:02 -122.330065 1.1251 BFGS: 31 16:08:03 -122.748214 1.0581 BFGS: 32 16:08:03 -123.117753 1.0044 BFGS: 33 16:08:03 -123.437917 0.9362 BFGS: 34 16:08:03 -123.710842 0.8543 BFGS: 35 16:08:03 -123.941005 0.7651 BFGS: 36 16:08:03 -124.135024 0.6770 BFGS: 37 16:08:03 -124.302074 0.5970 BFGS: 38 16:08:03 -124.453293 0.5276 BFGS: 39 16:08:03 -124.599790 0.4760 BFGS: 40 16:08:03 -124.750100 0.5881 BFGS: 41 16:08:03 -124.904813 0.6960 BFGS: 42 16:08:03 -125.075004 0.7993 BFGS: 43 16:08:03 -125.274608 0.9020 BFGS: 44 16:08:03 -125.521290 1.0065 BFGS: 45 16:08:03 -125.831172 1.1132 BFGS: 46 16:08:03 -126.210872 1.2211 BFGS: 47 16:08:03 -126.699061 1.3344 BFGS: 48 16:08:03 -127.226894 1.4300 BFGS: 49 16:08:04 -127.767966 1.5027 BFGS: 50 16:08:04 -128.272122 1.5272 BFGS: 51 16:08:04 -128.744438 1.5012 BFGS: 52 16:08:04 -129.192042 1.4288 BFGS: 53 16:08:04 -129.567886 1.3466 BFGS: 54 16:08:04 -129.695137 1.3113 BFGS: 55 16:08:04 -129.732430 1.2788 BFGS: 56 16:08:04 -129.781905 1.2341 BFGS: 57 16:08:04 -129.830703 1.1876 BFGS: 58 16:08:04 -129.879812 1.1424 BFGS: 59 16:08:04 -129.929184 1.0982 BFGS: 60 16:08:04 -129.978649 1.0559 BFGS: 61 16:08:04 -130.028022 1.0159 BFGS: 62 16:08:04 -130.077152 0.9785 BFGS: 63 16:08:04 -130.125922 0.9438 BFGS: 64 16:08:04 -130.174255 0.9122 BFGS: 65 16:08:04 -130.222111 0.8838 BFGS: 66 16:08:04 -130.269489 0.8586 BFGS: 67 16:08:04 -130.316419 0.8369 BFGS: 68 16:08:04 -130.362961 0.8185 BFGS: 69 16:08:04 -130.409193 0.8034 BFGS: 70 16:08:04 -130.455211 0.7915 BFGS: 71 16:08:04 -130.501114 0.7825 BFGS: 72 16:08:04 -130.546996 0.7760 BFGS: 73 16:08:04 -130.592992 0.7719 BFGS: 74 16:08:04 -130.639317 0.7695 BFGS: 75 16:08:04 -130.686104 0.7682 BFGS: 76 16:08:04 -130.733407 0.7671 BFGS: 77 16:08:04 -130.781210 0.7655 BFGS: 78 16:08:04 -130.829438 0.7625 BFGS: 79 16:08:05 -130.877988 0.7574 BFGS: 80 16:08:05 -130.927309 0.7468 BFGS: 81 16:08:05 -130.976904 0.7375 BFGS: 82 16:08:05 -131.026888 0.7236 BFGS: 83 16:08:05 -131.077086 0.7092 BFGS: 84 16:08:05 -131.127538 0.6915 BFGS: 85 16:08:05 -131.178107 0.6731 BFGS: 86 16:08:05 -131.228809 0.6523 BFGS: 87 16:08:05 -131.279531 0.6315 BFGS: 88 16:08:05 -131.330290 0.6093 BFGS: 89 16:08:05 -131.380988 0.5877 BFGS: 90 16:08:05 -131.431653 0.5654 BFGS: 91 16:08:05 -131.482200 0.5442 BFGS: 92 16:08:05 -131.532664 0.5421 BFGS: 93 16:08:05 -131.582967 0.5463 BFGS: 94 16:08:05 -131.633153 0.5503 BFGS: 95 16:08:05 -131.683146 0.5537 BFGS: 96 16:08:05 -131.732997 0.5569 BFGS: 97 16:08:05 -131.782628 0.5596 BFGS: 98 16:08:05 -131.832097 0.5622 BFGS: 99 16:08:05 -131.881325 0.5643 BFGS: 100 16:08:05 -131.930377 0.5664 BFGS: 101 16:08:05 -131.979170 0.5680 BFGS: 102 16:08:05 -132.027779 0.5697 BFGS: 103 16:08:05 -132.076114 0.5709 BFGS: 104 16:08:05 -132.124264 0.5723 BFGS: 105 16:08:05 -132.172134 0.5733 BFGS: 106 16:08:05 -132.219824 0.5747 BFGS: 107 16:08:05 -132.267236 0.5756 BFGS: 108 16:08:05 -132.314484 0.5770 BFGS: 109 16:08:05 -132.361466 0.5781 BFGS: 110 16:08:05 -132.408312 0.5798 BFGS: 111 16:08:05 -132.454919 0.5812 BFGS: 112 16:08:05 -132.501429 0.5835 BFGS: 113 16:08:05 -132.547746 0.5855 BFGS: 114 16:08:05 -132.594019 0.5886 BFGS: 115 16:08:05 -132.640166 0.5915 BFGS: 116 16:08:05 -132.686335 0.5955 BFGS: 117 16:08:05 -132.732467 0.5997 BFGS: 118 16:08:05 -132.778698 0.6050 BFGS: 119 16:08:05 -132.824991 0.6106 BFGS: 120 16:08:05 -132.871372 0.6171 BFGS: 121 16:08:05 -132.917956 0.6243 BFGS: 122 16:08:05 -132.964883 0.6325 BFGS: 123 16:08:05 -133.012287 0.6414 BFGS: 124 16:08:05 -133.060317 0.6512 BFGS: 125 16:08:05 -133.109119 0.6618 BFGS: 126 16:08:05 -133.158851 0.6731 BFGS: 127 16:08:05 -133.209667 0.6852 BFGS: 128 16:08:06 -133.261734 0.6979 BFGS: 129 16:08:06 -133.315213 0.7111 BFGS: 130 16:08:06 -133.370278 0.7250 BFGS: 131 16:08:06 -133.427095 0.7393 BFGS: 132 16:08:06 -133.485839 0.7539 BFGS: 133 16:08:06 -133.546678 0.7689 BFGS: 134 16:08:06 -133.609783 0.7841 BFGS: 135 16:08:06 -133.675313 0.7994 BFGS: 136 16:08:06 -133.743428 0.8147 BFGS: 137 16:08:06 -133.814269 0.8299 BFGS: 138 16:08:06 -133.887971 0.8449 BFGS: 139 16:08:06 -133.964650 0.8594 BFGS: 140 16:08:06 -134.044406 0.8735 BFGS: 141 16:08:06 -134.127321 0.8870 BFGS: 142 16:08:06 -134.213459 0.8998 BFGS: 143 16:08:06 -134.302869 0.9117 BFGS: 144 16:08:06 -134.395586 0.9228 BFGS: 145 16:08:06 -134.491638 0.9329 BFGS: 146 16:08:06 -134.591053 0.9421 BFGS: 147 16:08:06 -134.693864 0.9503 BFGS: 148 16:08:06 -134.800125 0.9576 BFGS: 149 16:08:06 -134.909912 0.9641 BFGS: 150 16:08:06 -135.023345 0.9697 BFGS: 151 16:08:06 -135.140593 0.9747 BFGS: 152 16:08:06 -135.261890 0.9792 BFGS: 153 16:08:06 -135.387547 0.9833 BFGS: 154 16:08:06 -135.517965 0.9873 BFGS: 155 16:08:06 -135.653642 0.9913 BFGS: 156 16:08:06 -135.795185 0.9954 BFGS: 157 16:08:07 -135.943302 0.9999 BFGS: 158 16:08:07 -136.098795 1.0049 BFGS: 159 16:08:07 -136.260281 1.0102 BFGS: 160 16:08:07 -136.425607 1.0158 BFGS: 161 16:08:07 -136.594438 1.0213 BFGS: 162 16:08:07 -136.766213 1.0264 BFGS: 163 16:08:07 -136.940126 1.0306 BFGS: 164 16:08:07 -137.115194 1.0330 BFGS: 165 16:08:07 -137.290165 1.0343 BFGS: 166 16:08:07 -137.463454 1.0328 BFGS: 167 16:08:07 -137.635357 1.0340 BFGS: 168 16:08:07 -137.805630 1.0396 BFGS: 169 16:08:07 -137.977019 1.0592 BFGS: 170 16:08:07 -138.153901 1.1009 BFGS: 171 16:08:07 -138.346979 1.1725 BFGS: 172 16:08:07 -138.569924 1.2832 BFGS: 173 16:08:07 -138.833676 1.4240 BFGS: 174 16:08:07 -139.142423 1.5854 BFGS: 175 16:08:07 -139.499508 1.8026 BFGS: 176 16:08:07 -139.899013 2.0335 BFGS: 177 16:08:07 -140.319569 2.2253 BFGS: 178 16:08:08 -140.733739 2.3586 BFGS: 179 16:08:08 -141.121656 2.4283 BFGS: 180 16:08:08 -141.509783 2.4844 BFGS: 181 16:08:08 -141.855350 2.4863 BFGS: 182 16:08:08 -142.225913 2.5129 BFGS: 183 16:08:08 -142.529853 2.4702 BFGS: 184 16:08:08 -142.866654 2.4640 BFGS: 185 16:08:08 -143.151936 2.4074 BFGS: 186 16:08:08 -143.444909 2.3622 BFGS: 187 16:08:08 -143.711858 2.2932 BFGS: 188 16:08:08 -143.974480 2.2231 BFGS: 189 16:08:08 -144.220390 2.1387 BFGS: 190 16:08:08 -144.458506 2.0492 BFGS: 191 16:08:08 -144.683509 1.9486 BFGS: 192 16:08:08 -144.899847 1.8415 BFGS: 193 16:08:08 -145.104840 1.7246 BFGS: 194 16:08:08 -145.301106 1.6004 BFGS: 195 16:08:08 -145.487112 1.4668 BFGS: 196 16:08:08 -145.664616 1.3253 BFGS: 197 16:08:08 -145.832640 1.1744 BFGS: 198 16:08:08 -145.992466 1.0151 BFGS: 199 16:08:08 -146.143371 0.8465 BFGS: 200 16:08:08 -146.286385 0.6693 BFGS: 201 16:08:08 -146.421036 0.4842 BFGS: 202 16:08:08 -146.548367 0.3895 BFGS: 203 16:08:08 -146.667634 0.3505 BFGS: 204 16:08:08 -146.779317 0.3243 BFGS: 205 16:08:08 -146.884433 0.3146 BFGS: 206 16:08:08 -146.993997 0.3410 BFGS: 207 16:08:09 -147.136370 0.4493 BFGS: 208 16:08:09 -147.301622 0.5565 BFGS: 209 16:08:09 -147.482308 0.6606 BFGS: 210 16:08:09 -147.667504 0.7690 BFGS: 211 16:08:09 -147.834028 0.9465 BFGS: 212 16:08:09 -147.976114 1.0106 BFGS: 213 16:08:09 -148.099991 1.0346 BFGS: 214 16:08:09 -148.228080 1.0742 BFGS: 215 16:08:09 -148.381536 1.2346 BFGS: 216 16:08:09 -148.491950 1.2401 BFGS: 217 16:08:09 -148.600022 1.2522 BFGS: 218 16:08:09 -148.705709 1.2620 BFGS: 219 16:08:09 -148.808823 1.2688 BFGS: 220 16:08:09 -148.909980 1.2742 BFGS: 221 16:08:09 -149.009284 1.2778 BFGS: 222 16:08:09 -149.107085 1.2807 BFGS: 223 16:08:09 -149.203479 1.2825 BFGS: 224 16:08:09 -149.298726 1.2842 BFGS: 225 16:08:09 -149.392917 1.2854 BFGS: 226 16:08:09 -149.486266 1.2870 BFGS: 227 16:08:09 -149.578872 1.2885 BFGS: 228 16:08:09 -149.670926 1.2908 BFGS: 229 16:08:09 -149.762545 1.2935 BFGS: 230 16:08:09 -149.853908 1.2974 BFGS: 231 16:08:09 -149.945157 1.3022 BFGS: 232 16:08:09 -150.036462 1.3085 BFGS: 233 16:08:09 -150.128110 1.3164 BFGS: 234 16:08:09 -150.220270 1.3261 BFGS: 235 16:08:09 -150.313120 1.3376 BFGS: 236 16:08:09 -150.406844 1.3513 BFGS: 237 16:08:09 -150.501620 1.3670 BFGS: 238 16:08:09 -150.597596 1.3846 BFGS: 239 16:08:09 -150.694889 1.4040 BFGS: 240 16:08:09 -150.793543 1.4246 BFGS: 241 16:08:09 -150.893527 1.4459 BFGS: 242 16:08:09 -150.994693 1.4670 BFGS: 243 16:08:09 -151.096783 1.4867 BFGS: 244 16:08:09 -151.199423 1.5041 BFGS: 245 16:08:09 -151.302170 1.5181 BFGS: 246 16:08:09 -151.404555 1.5279 BFGS: 247 16:08:09 -151.506151 1.5329 BFGS: 248 16:08:09 -151.606598 1.5333 BFGS: 249 16:08:09 -151.706009 1.5298 BFGS: 250 16:08:09 -151.804227 1.5226 BFGS: 251 16:08:10 -151.901117 1.5124 BFGS: 252 16:08:10 -151.996595 1.4993 BFGS: 253 16:08:10 -152.090594 1.4838 BFGS: 254 16:08:10 -152.183061 1.4663 BFGS: 255 16:08:10 -152.273957 1.4471 BFGS: 256 16:08:10 -152.363236 1.4263 BFGS: 257 16:08:10 -152.450875 1.4043 BFGS: 258 16:08:10 -152.536826 1.3811 BFGS: 259 16:08:10 -152.621082 1.3571 BFGS: 260 16:08:10 -152.703590 1.3321 BFGS: 261 16:08:10 -152.784359 1.3066 BFGS: 262 16:08:10 -152.863324 1.2802 BFGS: 263 16:08:10 -152.940515 1.2534 BFGS: 264 16:08:10 -153.015847 1.2258 BFGS: 265 16:08:10 -153.089378 1.1981 BFGS: 266 16:08:10 -153.160994 1.1695 BFGS: 267 16:08:10 -153.230794 1.1409 BFGS: 268 16:08:10 -153.298615 1.1113 BFGS: 269 16:08:10 -153.364621 1.0820 BFGS: 270 16:08:10 -153.428573 1.0514 BFGS: 271 16:08:10 -153.490734 1.0216 BFGS: 272 16:08:10 -153.550748 0.9899 BFGS: 273 16:08:10 -153.609018 0.9597 BFGS: 274 16:08:10 -153.665039 0.9270 BFGS: 275 16:08:10 -153.719372 0.8963 BFGS: 276 16:08:10 -153.771374 0.8628 BFGS: 277 16:08:10 -153.821702 0.8316 BFGS: 278 16:08:10 -153.869692 0.7975 BFGS: 279 16:08:10 -153.915945 0.7655 BFGS: 280 16:08:10 -153.959922 0.7313 BFGS: 281 16:08:10 -154.002065 0.6984 BFGS: 282 16:08:10 -154.042007 0.6640 BFGS: 283 16:08:10 -154.080037 0.6304 BFGS: 284 16:08:10 -154.115921 0.5958 BFGS: 285 16:08:10 -154.149843 0.5617 BFGS: 286 16:08:10 -154.181659 0.5269 BFGS: 287 16:08:10 -154.211488 0.4924 BFGS: 288 16:08:11 -154.239239 0.4574 BFGS: 289 16:08:11 -154.264996 0.4227 BFGS: 290 16:08:11 -154.288704 0.3876 BFGS: 291 16:08:11 -154.310425 0.3527 BFGS: 292 16:08:11 -154.330130 0.3176 BFGS: 293 16:08:11 -154.347870 0.2828 BFGS: 294 16:08:11 -154.363637 0.2479 BFGS: 295 16:08:11 -154.377480 0.2132 BFGS: 296 16:08:11 -154.389408 0.1787 BFGS: 297 16:08:11 -154.399476 0.1445 BFGS: 298 16:08:11 -154.407716 0.1107 BFGS: 299 16:08:11 -154.414200 0.0775 BFGS: 300 16:08:11 -154.418995 0.0456 BFGS: 301 16:08:11 -154.422220 0.0383 BFGS: 302 16:08:11 -154.424041 0.0315 BFGS: 303 16:08:11 -154.424759 0.0348 BFGS: 304 16:08:11 -154.425213 0.0407 BFGS: 305 16:08:11 -154.426548 0.0405 BFGS: 306 16:08:11 -154.428802 0.0321 BFGS: 307 16:08:11 -154.432626 0.0501 BFGS: 308 16:08:11 -154.434541 0.1463 BFGS: 309 16:08:11 -154.443125 0.2094 BFGS: 310 16:08:11 -154.477529 0.2347 BFGS: 311 16:08:11 -154.551795 0.2586 BFGS: 312 16:08:11 -154.672600 0.3319 BFGS: 313 16:08:11 -154.828107 0.4086 BFGS: 314 16:08:11 -154.999673 0.5304 BFGS: 315 16:08:11 -155.146222 0.6204 BFGS: 316 16:08:11 -155.272521 0.6911 BFGS: 317 16:08:11 -155.379517 0.7437 BFGS: 318 16:08:11 -155.470412 0.7803 BFGS: 319 16:08:11 -155.548881 0.8046 BFGS: 320 16:08:11 -155.617751 0.8188 BFGS: 321 16:08:11 -155.679361 0.8255 BFGS: 322 16:08:11 -155.735274 0.8258 BFGS: 323 16:08:11 -155.786811 0.8216 BFGS: 324 16:08:11 -155.834764 0.8130 BFGS: 325 16:08:11 -155.879910 0.8016 BFGS: 326 16:08:11 -155.922604 0.7870 BFGS: 327 16:08:11 -155.963354 0.7706 BFGS: 328 16:08:11 -156.002244 0.7514 BFGS: 329 16:08:11 -156.039678 0.7316 BFGS: 330 16:08:11 -156.075529 0.7089 BFGS: 331 16:08:11 -156.110207 0.6865 BFGS: 332 16:08:11 -156.143382 0.6608 BFGS: 333 16:08:11 -156.175568 0.6367 BFGS: 334 16:08:11 -156.206191 0.6083 BFGS: 335 16:08:11 -156.235951 0.5832 BFGS: 336 16:08:11 -156.264025 0.5524 BFGS: 337 16:08:11 -156.291274 0.5264 BFGS: 338 16:08:11 -156.316768 0.4941 BFGS: 339 16:08:11 -156.341322 0.4665 BFGS: 340 16:08:11 -156.364161 0.4337 BFGS: 341 16:08:11 -156.385845 0.4042 BFGS: 342 16:08:11 -156.405868 0.3712 BFGS: 343 16:08:12 -156.424531 0.3402 BFGS: 344 16:08:12 -156.441537 0.3068 BFGS: 345 16:08:12 -156.457022 0.2746 BFGS: 346 16:08:12 -156.470811 0.2408 BFGS: 347 16:08:12 -156.482951 0.2076 BFGS: 348 16:08:12 -156.493331 0.1732 BFGS: 349 16:08:12 -156.501955 0.1392 BFGS: 350 16:08:12 -156.508741 0.1043 BFGS: 351 16:08:12 -156.513664 0.0694 BFGS: 352 16:08:12 -156.516649 0.0349 BFGS: 353 16:08:12 -156.517623 0.0104 BFGS: 354 16:08:12 -156.517647 0.0086 BFGS: 355 16:08:12 -156.517698 0.0033 BFGS: 356 16:08:12 -156.517700 0.0007 BFGS: 357 16:08:12 -156.517700 0.0001 BFGS: 358 16:08:12 -156.517700 0.0001 BFGS: 359 16:08:12 -156.517700 0.0000 BFGS: 360 16:08:12 -156.517700 0.0000 BFGS: 361 16:08:12 -156.517700 0.0000 BFGS: 362 16:08:12 -156.517700 0.0000 BFGS: 363 16:08:12 -156.517700 0.0000 BFGS: 364 16:08:12 -156.517700 0.0000 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.