element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:36 -114.124186 14.5934 BFGS: 1 15:38:37 -116.758554 14.3816 BFGS: 2 15:38:37 -119.183290 14.1810 BFGS: 3 15:38:37 -121.516127 13.9987 BFGS: 4 15:38:37 -123.832263 13.8270 BFGS: 5 15:38:37 -126.158970 13.6438 BFGS: 6 15:38:38 -128.484564 13.4344 BFGS: 7 15:38:38 -130.798408 13.2083 BFGS: 8 15:38:38 -133.097707 12.9721 BFGS: 9 15:38:38 -135.392686 12.7184 BFGS: 10 15:38:38 -137.687072 12.4426 BFGS: 11 15:38:38 -139.980876 12.1441 BFGS: 12 15:38:38 -142.271886 11.8234 BFGS: 13 15:38:38 -144.557326 11.4809 BFGS: 14 15:38:38 -146.835516 11.1161 BFGS: 15 15:38:38 -149.107841 10.7257 BFGS: 16 15:38:39 -151.380793 10.3033 BFGS: 17 15:38:39 -153.663641 9.8423 BFGS: 18 15:38:39 -155.957842 9.3449 BFGS: 19 15:38:39 -158.189742 8.8425 BFGS: 20 15:38:39 -160.281973 8.3910 BFGS: 21 15:38:39 -162.285919 7.9482 BFGS: 22 15:38:39 -164.217298 7.4936 BFGS: 23 15:38:39 -166.078326 7.0159 BFGS: 24 15:38:39 -167.854186 6.5132 BFGS: 25 15:38:39 -169.536294 5.9858 BFGS: 26 15:38:40 -171.114326 5.4374 BFGS: 27 15:38:40 -172.579107 4.8724 BFGS: 28 15:38:40 -173.924427 4.2952 BFGS: 29 15:38:40 -175.147633 3.7086 BFGS: 30 15:38:40 -176.249467 3.1487 BFGS: 31 15:38:40 -177.233302 2.7847 BFGS: 32 15:38:40 -178.103960 2.4321 BFGS: 33 15:38:40 -178.866302 2.0975 BFGS: 34 15:38:41 -179.498598 1.6148 BFGS: 35 15:38:41 -179.985983 1.1047 BFGS: 36 15:38:41 -180.281164 0.5834 BFGS: 37 15:38:41 -180.377820 0.8848 BFGS: 38 15:38:41 -180.411474 0.9793 BFGS: 39 15:38:41 -180.522345 1.1831 BFGS: 40 15:38:41 -180.632236 1.3455 BFGS: 41 15:38:41 -180.736212 1.4750 BFGS: 42 15:38:41 -180.836225 1.5496 BFGS: 43 15:38:41 -180.969520 1.5162 BFGS: 44 15:38:41 -181.145850 1.6800 BFGS: 45 15:38:41 -181.345680 2.1251 BFGS: 46 15:38:42 -181.568333 2.4896 BFGS: 47 15:38:42 -181.807674 2.7847 BFGS: 48 15:38:42 -182.060856 3.0205 BFGS: 49 15:38:42 -182.323715 3.2076 BFGS: 50 15:38:42 -182.589671 3.3503 BFGS: 51 15:38:42 -182.844448 3.4457 BFGS: 52 15:38:42 -183.088079 3.5233 BFGS: 53 15:38:42 -183.322527 3.5731 BFGS: 54 15:38:42 -183.549818 3.5985 BFGS: 55 15:38:42 -183.771523 3.6034 BFGS: 56 15:38:42 -183.989186 3.5911 BFGS: 57 15:38:42 -184.203837 3.5639 BFGS: 58 15:38:42 -184.416202 3.5236 BFGS: 59 15:38:42 -184.626645 3.4719 BFGS: 60 15:38:42 -184.835286 3.4101 BFGS: 61 15:38:43 -185.042030 3.3396 BFGS: 62 15:38:43 -185.246629 3.2615 BFGS: 63 15:38:43 -185.448719 3.1769 BFGS: 64 15:38:43 -185.647861 3.0869 BFGS: 65 15:38:43 -185.843567 2.9924 BFGS: 66 15:38:43 -186.035336 2.8943 BFGS: 67 15:38:43 -186.222670 2.7935 BFGS: 68 15:38:43 -186.405102 2.6908 BFGS: 69 15:38:43 -186.582207 2.5868 BFGS: 70 15:38:43 -186.753616 2.4821 BFGS: 71 15:38:43 -186.918726 2.3033 BFGS: 72 15:38:43 -187.073242 2.1331 BFGS: 73 15:38:43 -187.218621 2.0140 BFGS: 74 15:38:43 -187.356912 1.9073 BFGS: 75 15:38:44 -187.488833 1.8055 BFGS: 76 15:38:44 -187.614411 1.7064 BFGS: 77 15:38:44 -187.733820 1.6090 BFGS: 78 15:38:44 -187.846977 1.5138 BFGS: 79 15:38:44 -187.954124 1.4201 BFGS: 80 15:38:44 -188.055147 1.3288 BFGS: 81 15:38:44 -188.150476 1.2386 BFGS: 82 15:38:44 -188.239395 1.1510 BFGS: 83 15:38:44 -188.322436 1.0616 BFGS: 84 15:38:44 -188.399179 0.9777 BFGS: 85 15:38:44 -188.471503 0.8920 BFGS: 86 15:38:44 -188.537649 0.8182 BFGS: 87 15:38:44 -188.601666 0.7350 BFGS: 88 15:38:44 -188.658749 0.6751 BFGS: 89 15:38:44 -188.715922 0.6000 BFGS: 90 15:38:44 -188.766453 0.5445 BFGS: 91 15:38:44 -188.815216 0.4824 BFGS: 92 15:38:44 -188.859911 0.4304 BFGS: 93 15:38:45 -188.902789 0.4249 BFGS: 94 15:38:45 -188.943495 0.4373 BFGS: 95 15:38:45 -188.983506 0.4489 BFGS: 96 15:38:45 -189.023197 0.4595 BFGS: 97 15:38:45 -189.064011 0.4691 BFGS: 98 15:38:45 -189.107237 0.4776 BFGS: 99 15:38:45 -189.152600 0.5863 BFGS: 100 15:38:45 -189.207055 0.7571 BFGS: 101 15:38:45 -189.276966 0.9570 BFGS: 102 15:38:45 -189.373620 1.1276 BFGS: 103 15:38:45 -189.491339 1.0853 BFGS: 104 15:38:45 -189.595692 0.6969 BFGS: 105 15:38:45 -189.672453 0.5193 BFGS: 106 15:38:45 -189.745909 0.5153 BFGS: 107 15:38:45 -189.815152 0.5029 BFGS: 108 15:38:45 -189.880503 0.4907 BFGS: 109 15:38:45 -189.942404 0.4779 BFGS: 110 15:38:45 -190.001078 0.4639 BFGS: 111 15:38:45 -190.056920 0.4500 BFGS: 112 15:38:45 -190.110061 0.4350 BFGS: 113 15:38:46 -190.160904 0.4198 BFGS: 114 15:38:46 -190.209492 0.4032 BFGS: 115 15:38:46 -190.256110 0.3860 BFGS: 116 15:38:46 -190.300367 0.3672 BFGS: 117 15:38:46 -190.343280 0.3471 BFGS: 118 15:38:46 -190.384109 0.3401 BFGS: 119 15:38:46 -190.424107 0.3541 BFGS: 120 15:38:46 -190.462058 0.3551 BFGS: 121 15:38:46 -190.499532 0.3695 BFGS: 122 15:38:46 -190.534779 0.3647 BFGS: 123 15:38:46 -190.569709 0.3781 BFGS: 124 15:38:46 -190.602213 0.3656 BFGS: 125 15:38:46 -190.634541 0.4086 BFGS: 126 15:38:46 -190.664742 0.4740 BFGS: 127 15:38:46 -190.696449 0.5502 BFGS: 128 15:38:46 -190.725247 0.6161 BFGS: 129 15:38:46 -190.753648 0.6385 BFGS: 130 15:38:46 -190.783777 0.6287 BFGS: 131 15:38:46 -190.811047 0.5978 BFGS: 132 15:38:46 -190.838172 0.5520 BFGS: 133 15:38:46 -190.865087 0.4907 BFGS: 134 15:38:46 -190.892153 0.4101 BFGS: 135 15:38:47 -190.922377 0.2929 BFGS: 136 15:38:47 -190.958118 0.2265 BFGS: 137 15:38:47 -191.015650 0.2736 BFGS: 138 15:38:47 -191.059035 0.2943 BFGS: 139 15:38:47 -191.099772 0.3054 BFGS: 140 15:38:47 -191.139509 0.3128 BFGS: 141 15:38:47 -191.178762 0.3186 BFGS: 142 15:38:47 -191.217752 0.3265 BFGS: 143 15:38:47 -191.256606 0.3336 BFGS: 144 15:38:47 -191.295400 0.3403 BFGS: 145 15:38:47 -191.334185 0.3469 BFGS: 146 15:38:47 -191.372994 0.3533 BFGS: 147 15:38:47 -191.411850 0.3597 BFGS: 148 15:38:47 -191.450770 0.3661 BFGS: 149 15:38:48 -191.489763 0.3837 BFGS: 150 15:38:48 -191.528838 0.4048 BFGS: 151 15:38:48 -191.567999 0.4258 BFGS: 152 15:38:48 -191.607251 0.4468 BFGS: 153 15:38:48 -191.646595 0.4678 BFGS: 154 15:38:48 -191.686031 0.4889 BFGS: 155 15:38:48 -191.725561 0.5103 BFGS: 156 15:38:48 -191.765182 0.5320 BFGS: 157 15:38:48 -191.804891 0.5540 BFGS: 158 15:38:48 -191.844332 0.5765 BFGS: 159 15:38:48 -191.882624 0.6011 BFGS: 160 15:38:48 -191.921478 0.6274 BFGS: 161 15:38:48 -191.960444 0.6526 BFGS: 162 15:38:48 -191.999211 0.6775 BFGS: 163 15:38:48 -192.038392 0.7045 BFGS: 164 15:38:48 -192.077330 0.7303 BFGS: 165 15:38:48 -192.116700 0.7581 BFGS: 166 15:38:48 -192.155948 0.7848 BFGS: 167 15:38:48 -192.195544 0.8125 BFGS: 168 15:38:48 -192.235124 0.8392 BFGS: 169 15:38:48 -192.274993 0.8660 BFGS: 170 15:38:48 -192.314891 0.8913 BFGS: 171 15:38:48 -192.355047 0.9158 BFGS: 172 15:38:48 -192.395235 0.9382 BFGS: 173 15:38:49 -192.435661 0.9588 BFGS: 174 15:38:49 -192.476083 0.9765 BFGS: 175 15:38:49 -192.516740 0.9918 BFGS: 176 15:38:49 -192.557317 1.0033 BFGS: 177 15:38:49 -192.598158 1.0121 BFGS: 178 15:38:49 -192.638785 1.0163 BFGS: 179 15:38:49 -192.679798 1.0183 BFGS: 180 15:38:49 -192.720335 1.0147 BFGS: 181 15:38:49 -192.761591 1.0105 BFGS: 182 15:38:49 -192.801832 0.9991 BFGS: 183 15:38:49 -192.843436 0.9905 BFGS: 184 15:38:49 -192.883274 0.9726 BFGS: 185 15:38:49 -192.924982 0.9600 BFGS: 186 15:38:49 -192.965024 0.9431 BFGS: 187 15:38:49 -193.006020 0.9340 BFGS: 188 15:38:49 -193.045612 0.9225 BFGS: 189 15:38:49 -193.085529 0.9123 BFGS: 190 15:38:49 -193.124926 0.8995 BFGS: 191 15:38:49 -193.164506 0.8861 BFGS: 192 15:38:49 -193.203928 0.8706 BFGS: 193 15:38:49 -193.243497 0.8536 BFGS: 194 15:38:49 -193.283053 0.8348 BFGS: 195 15:38:49 -193.322693 0.8142 BFGS: 196 15:38:49 -193.362275 0.7919 BFGS: 197 15:38:49 -193.401752 0.7680 BFGS: 198 15:38:49 -193.440939 0.7430 BFGS: 199 15:38:49 -193.479700 0.7171 BFGS: 200 15:38:49 -193.517875 0.6914 BFGS: 201 15:38:49 -193.555459 0.6669 BFGS: 202 15:38:49 -193.592659 0.6453 BFGS: 203 15:38:49 -193.630067 0.6285 BFGS: 204 15:38:49 -193.668474 0.6188 BFGS: 205 15:38:49 -193.705621 0.6582 BFGS: 206 15:38:50 -193.743528 0.8295 BFGS: 207 15:38:50 -193.788246 1.0098 BFGS: 208 15:38:50 -193.843982 1.2020 BFGS: 209 15:38:50 -193.913346 1.3557 BFGS: 210 15:38:50 -193.993768 1.4474 BFGS: 211 15:38:50 -194.070826 1.4096 BFGS: 212 15:38:50 -194.140945 1.2340 BFGS: 213 15:38:50 -194.200134 0.9194 BFGS: 214 15:38:50 -194.246327 0.8232 BFGS: 215 15:38:50 -194.289426 0.7373 BFGS: 216 15:38:50 -194.326608 0.7026 BFGS: 217 15:38:50 -194.362941 0.6475 BFGS: 218 15:38:50 -194.404319 0.5943 BFGS: 219 15:38:50 -194.450475 0.5562 BFGS: 220 15:38:50 -194.529547 0.5579 BFGS: 221 15:38:50 -194.577897 0.5801 BFGS: 222 15:38:50 -194.618021 0.6122 BFGS: 223 15:38:50 -194.656495 0.6398 BFGS: 224 15:38:50 -194.692988 0.6625 BFGS: 225 15:38:50 -194.728972 0.6759 BFGS: 226 15:38:50 -194.763601 0.6827 BFGS: 227 15:38:50 -194.797355 0.6781 BFGS: 228 15:38:50 -194.829692 0.6632 BFGS: 229 15:38:50 -194.861406 0.6308 BFGS: 230 15:38:50 -194.894432 0.6639 BFGS: 231 15:38:50 -194.936645 0.7142 BFGS: 232 15:38:50 -194.994067 0.7195 BFGS: 233 15:38:50 -195.048745 0.7068 BFGS: 234 15:38:50 -195.104993 0.6914 BFGS: 235 15:38:50 -195.163591 0.6775 BFGS: 236 15:38:50 -195.224681 0.6645 BFGS: 237 15:38:50 -195.288282 0.6664 BFGS: 238 15:38:50 -195.354374 0.6676 BFGS: 239 15:38:50 -195.422912 0.6656 BFGS: 240 15:38:50 -195.493836 0.6608 BFGS: 241 15:38:50 -195.567081 0.6535 BFGS: 242 15:38:50 -195.642576 0.6439 BFGS: 243 15:38:50 -195.720246 0.6320 BFGS: 244 15:38:50 -195.800013 0.6181 BFGS: 245 15:38:50 -195.881794 0.6021 BFGS: 246 15:38:50 -195.965499 0.5841 BFGS: 247 15:38:50 -196.051029 0.5643 BFGS: 248 15:38:50 -196.138274 0.5489 BFGS: 249 15:38:50 -196.227112 0.5534 BFGS: 250 15:38:50 -196.317404 0.5574 BFGS: 251 15:38:50 -196.408993 0.5589 BFGS: 252 15:38:50 -196.501707 0.5579 BFGS: 253 15:38:50 -196.595349 0.5544 BFGS: 254 15:38:50 -196.689706 0.5483 BFGS: 255 15:38:51 -196.784545 0.5399 BFGS: 256 15:38:51 -196.879614 0.5290 BFGS: 257 15:38:51 -196.974648 0.5158 BFGS: 258 15:38:51 -197.069370 0.5003 BFGS: 259 15:38:51 -197.163501 0.4826 BFGS: 260 15:38:51 -197.256763 0.4640 BFGS: 261 15:38:51 -197.348891 0.4459 BFGS: 262 15:38:51 -197.436883 0.4255 BFGS: 263 15:38:51 -197.517520 0.4032 BFGS: 264 15:38:51 -197.591183 0.3791 BFGS: 265 15:38:51 -197.658158 0.3529 BFGS: 266 15:38:51 -197.718644 0.3246 BFGS: 267 15:38:51 -197.772785 0.2939 BFGS: 268 15:38:51 -197.820561 0.2610 BFGS: 269 15:38:51 -197.862120 0.2252 BFGS: 270 15:38:51 -197.895207 0.1900 BFGS: 271 15:38:51 -197.844078 2.2901 BFGS: 272 15:38:51 -197.912181 0.5639 BFGS: 273 15:38:51 -197.909523 0.4758 BFGS: 274 15:38:51 -197.926406 0.1049 BFGS: 275 15:38:51 -197.930406 0.1564 BFGS: 276 15:38:51 -197.940282 0.1923 BFGS: 277 15:38:51 -197.946009 0.1482 BFGS: 278 15:38:51 -197.911117 1.6690 BFGS: 279 15:38:51 -197.949611 0.1177 BFGS: 280 15:38:51 -197.950637 0.1442 BFGS: 281 15:38:51 -197.953730 0.2632 BFGS: 282 15:38:51 -197.956803 0.3077 BFGS: 283 15:38:51 -197.964137 0.3409 BFGS: 284 15:38:51 -197.972438 0.2929 BFGS: 285 15:38:51 -197.981423 0.2251 BFGS: 286 15:38:51 -197.987619 0.1716 BFGS: 287 15:38:51 -197.991074 0.1538 BFGS: 288 15:38:51 -197.994478 0.1485 BFGS: 289 15:38:51 -197.999049 0.1677 BFGS: 290 15:38:51 -198.005470 0.2003 BFGS: 291 15:38:51 -198.016997 0.2591 BFGS: 292 15:38:51 -198.038772 0.3395 BFGS: 293 15:38:51 -198.066097 0.3452 BFGS: 294 15:38:51 -198.093148 0.2929 BFGS: 295 15:38:51 -198.116890 0.2041 BFGS: 296 15:38:51 -198.131466 0.0915 BFGS: 297 15:38:51 -198.135144 0.0296 BFGS: 298 15:38:51 -198.135468 0.0283 BFGS: 299 15:38:52 -198.135595 0.0270 BFGS: 300 15:38:52 -198.135655 0.0259 BFGS: 301 15:38:52 -198.135710 0.0242 BFGS: 302 15:38:52 -198.135781 0.0212 BFGS: 303 15:38:52 -198.135843 0.0192 BFGS: 304 15:38:52 -198.136035 0.0283 BFGS: 305 15:38:52 -198.136399 0.0453 BFGS: 306 15:38:52 -198.137080 0.0610 BFGS: 307 15:38:52 -198.137873 0.0575 BFGS: 308 15:38:52 -198.138387 0.0316 BFGS: 309 15:38:52 -198.138508 0.0079 BFGS: 310 15:38:52 -198.138519 0.0019 BFGS: 311 15:38:52 -198.138522 0.0008 BFGS: 312 15:38:52 -198.138523 0.0005 BFGS: 313 15:38:52 -198.138523 0.0002 BFGS: 314 15:38:52 -198.138523 0.0001 BFGS: 315 15:38:53 -198.138523 0.0000 BFGS: 316 15:38:53 -198.138523 0.0000 BFGS: 317 15:38:53 -198.138523 0.0000 BFGS: 318 15:38:53 -198.138523 0.0000 BFGS: 319 15:38:53 -198.138523 0.0000 BFGS: 320 15:38:53 -198.138523 0.0000 Minimization converged after 320 steps. Maximum force component: 2.7525582411459176e-09 eV/Angstrom Maximum stress component: 7.824013906890334e-12 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'] basis = [[0.00000000e+00 4.59056753e-33 4.10524468e-01] [4.31185842e-33 4.60058953e-33 9.10524468e-01] [3.78583797e-34 0.00000000e+00 5.89475532e-01] [0.00000000e+00 0.00000000e+00 8.94755315e-02] [3.33333333e-01 6.66666667e-01 4.10524468e-01] [6.66666667e-01 3.33333333e-01 9.10524468e-01] [6.66666667e-01 3.33333333e-01 5.89475532e-01] [3.33333333e-01 6.66666667e-01 8.94755315e-02] [5.55736910e-01 1.11473820e-01 2.50000000e-01] [8.88526180e-01 4.44263090e-01 2.50000000e-01] [5.55736910e-01 4.44263090e-01 2.50000000e-01] [4.44263090e-01 8.88526180e-01 7.50000000e-01] [1.11473820e-01 5.55736910e-01 7.50000000e-01] [4.44263090e-01 5.55736910e-01 7.50000000e-01] [7.77596423e-01 5.55192846e-01 2.50000000e-01] [4.44807154e-01 2.22403577e-01 2.50000000e-01] [7.77596423e-01 2.22403577e-01 2.50000000e-01] [2.22403577e-01 4.44807154e-01 7.50000000e-01] [5.55192846e-01 7.77596423e-01 7.50000000e-01] [2.22403577e-01 7.77596423e-01 7.50000000e-01] [5.55271995e-01 1.10543990e-01 5.89475532e-01] [8.89456010e-01 4.44728005e-01 5.89475532e-01] [5.55271995e-01 4.44728005e-01 5.89475532e-01] [4.44728005e-01 8.89456010e-01 8.94755315e-02] [1.10543990e-01 5.55271995e-01 8.94755315e-02] [4.44728005e-01 5.55271995e-01 8.94755315e-02] [1.10543990e-01 5.55271995e-01 4.10524468e-01] [4.44728005e-01 8.89456010e-01 4.10524468e-01] [4.44728005e-01 5.55271995e-01 4.10524468e-01] [8.89456010e-01 4.44728005e-01 9.10524468e-01] [5.55271995e-01 1.10543990e-01 9.10524468e-01] [5.55271995e-01 4.44728005e-01 9.10524468e-01] [8.88605328e-01 7.77210656e-01 8.94755315e-02] [2.22789344e-01 1.11394672e-01 8.94755315e-02] [8.88605328e-01 1.11394672e-01 8.94755315e-02] [1.11394672e-01 2.22789344e-01 5.89475532e-01] [7.77210656e-01 8.88605328e-01 5.89475532e-01] [1.11394672e-01 8.88605328e-01 5.89475532e-01] [7.77210656e-01 8.88605328e-01 9.10524468e-01] [1.11394672e-01 2.22789344e-01 9.10524468e-01] [1.11394672e-01 8.88605328e-01 9.10524468e-01] [2.22789344e-01 1.11394672e-01 4.10524468e-01] [8.88605328e-01 7.77210656e-01 4.10524468e-01] [8.88605328e-01 1.11394672e-01 4.10524468e-01] [3.33325026e-01 9.99991693e-01 8.94755316e-02] [8.30731564e-06 3.33333333e-01 8.94755316e-02] [6.66666667e-01 6.66674974e-01 8.94755316e-02] [6.66674974e-01 8.30731564e-06 5.89475532e-01] [9.99991693e-01 6.66666667e-01 5.89475532e-01] [3.33333333e-01 3.33325026e-01 5.89475532e-01] [9.99991693e-01 3.33325026e-01 9.10524468e-01] [3.33333333e-01 8.30731564e-06 9.10524468e-01] [6.66674974e-01 6.66666667e-01 9.10524468e-01] [8.30731564e-06 6.66674974e-01 4.10524468e-01] [6.66666667e-01 9.99991693e-01 4.10524468e-01] [3.33325026e-01 3.33333333e-01 4.10524468e-01] [6.66674974e-01 8.30731564e-06 9.10524468e-01] [9.99991693e-01 6.66666667e-01 9.10524468e-01] [3.33333333e-01 3.33325026e-01 9.10524468e-01] [3.33325026e-01 9.99991693e-01 4.10524468e-01] [8.30731564e-06 3.33333333e-01 4.10524468e-01] [6.66666667e-01 6.66674974e-01 4.10524468e-01] [8.30731564e-06 6.66674974e-01 8.94755316e-02] [6.66666667e-01 9.99991693e-01 8.94755316e-02] [3.33325026e-01 3.33333333e-01 8.94755316e-02] [9.99991693e-01 3.33325026e-01 5.89475532e-01] [3.33333333e-01 8.30731564e-06 5.89475532e-01] [6.66674974e-01 6.66666667e-01 5.89475532e-01]] cellpar = Cell([[11.477880362303276, -2.6179430035272552e-17, -4.7237659610247206e-36], [-5.738940181151638, 9.940135975353172, 3.4232829352574947e-37], [-3.0665520713139214e-35, -4.014687454453087e-35, 14.625836336554052]]) forces = [[ 6.75311144e-29 -7.51466030e-29 -9.96036920e-11] [-5.50812441e-29 1.17620770e-29 -9.96036920e-11] [-2.48997405e-29 4.31276156e-29 9.96036920e-11] [ 5.54585129e-29 8.49483339e-30 9.96036920e-11] [ 9.99762308e-30 -1.73163911e-29 -2.55756727e-10] [ 6.03630073e-30 -1.04551796e-29 -2.55756727e-10] [-5.36236904e-46 -7.02033920e-46 2.55756727e-10] [-9.80898868e-30 6.53448722e-30 2.55756727e-10] [-2.38445167e-25 1.65843516e-09 -3.36947151e-46] [-1.43624698e-09 -8.29217580e-10 7.59566563e-46] [ 1.43624698e-09 -8.29217580e-10 -4.22619412e-46] [ 3.16500142e-26 -1.65843516e-09 3.36947151e-46] [ 1.43624698e-09 8.29217580e-10 -7.59566563e-46] [-1.43624698e-09 8.29217580e-10 4.22619412e-46] [-2.46259256e-26 -1.70291502e-09 3.45984202e-46] [ 1.47476767e-09 8.51457511e-10 -7.79938427e-46] [-1.47476767e-09 8.51457511e-10 4.33954225e-46] [ 2.46259256e-26 1.70291502e-09 -3.45984202e-46] [-1.47476767e-09 -8.51457511e-10 7.79938427e-46] [ 1.47476767e-09 -8.51457511e-10 -4.33954225e-46] [-4.17227527e-26 -2.75255824e-09 -8.63189007e-11] [ 2.38378536e-09 1.37627912e-09 -8.63189007e-11] [-2.38378536e-09 1.37627912e-09 -8.63189007e-11] [-3.71867554e-25 2.75255824e-09 -8.63189007e-11] [-2.38378536e-09 -1.37627912e-09 -8.63189007e-11] [ 2.38378536e-09 -1.37627912e-09 -8.63189007e-11] [-2.38378536e-09 -1.37627912e-09 8.63189007e-11] [-7.51713002e-26 2.75255824e-09 8.63189007e-11] [ 2.38378536e-09 -1.37627912e-09 8.63189007e-11] [ 2.38378536e-09 1.37627912e-09 8.63189007e-11] [ 7.51713002e-26 -2.75255824e-09 8.63189007e-11] [-2.38378536e-09 1.37627912e-09 8.63189007e-11] [-2.94134621e-25 -2.59909680e-09 1.16646112e-10] [ 2.25088386e-09 1.29954840e-09 1.16646112e-10] [-2.25088386e-09 1.29954840e-09 1.16646112e-10] [ 2.94134621e-25 2.59909680e-09 1.16646112e-10] [-2.25088386e-09 -1.29954840e-09 1.16646112e-10] [ 2.25088386e-09 -1.29954840e-09 1.16646112e-10] [-2.25088386e-09 -1.29954840e-09 -1.16646112e-10] [ 5.00929774e-25 2.59909680e-09 -1.16646112e-10] [ 2.25088386e-09 -1.29954840e-09 -1.16646112e-10] [ 2.25088386e-09 1.29954840e-09 -1.16646112e-10] [-2.94134621e-25 -2.59909680e-09 -1.16646112e-10] [-2.25088386e-09 1.29954840e-09 -1.16646112e-10] [ 1.32308541e-09 -6.64805647e-10 -7.43903423e-11] [-8.58041242e-11 1.47822840e-09 -7.43903423e-11] [-1.23728128e-09 -8.13422749e-10 -7.43903423e-11] [-1.32308541e-09 6.64805647e-10 -7.43903423e-11] [ 8.58041242e-11 -1.47822840e-09 -7.43903423e-11] [ 1.23728128e-09 8.13422749e-10 -7.43903423e-11] [-1.23728128e-09 8.13422749e-10 7.43903423e-11] [ 1.32308541e-09 6.64805647e-10 7.43903423e-11] [-8.58041242e-11 -1.47822840e-09 7.43903423e-11] [ 1.23728128e-09 -8.13422749e-10 7.43903423e-11] [-1.32308541e-09 -6.64805647e-10 7.43903423e-11] [ 8.58041242e-11 1.47822840e-09 7.43903423e-11] [-1.32308541e-09 6.64805647e-10 7.43903423e-11] [ 8.58041242e-11 -1.47822840e-09 7.43903423e-11] [ 1.23728128e-09 8.13422749e-10 7.43903423e-11] [ 1.32308541e-09 -6.64805647e-10 7.43903423e-11] [-8.58041242e-11 1.47822840e-09 7.43903423e-11] [-1.23728128e-09 -8.13422749e-10 7.43903423e-11] [ 1.23728128e-09 -8.13422749e-10 -7.43903423e-11] [-1.32308541e-09 -6.64805647e-10 -7.43903423e-11] [ 8.58041242e-11 1.47822840e-09 -7.43903423e-11] [-1.23728128e-09 8.13422749e-10 -7.43903423e-11] [ 1.32308541e-09 6.64805647e-10 -7.43903423e-11] [-8.58041242e-11 -1.47822840e-09 -7.43903423e-11]] stress = [-7.82401391e-12 -7.82401391e-12 4.50264110e-22 5.05342336e-42 2.91759133e-42 2.18389734e-27] energy per atom = -2.9138018107922328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0