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 10:53:32 -114.124186 14.593368 BFGS: 1 10:53:33 -116.758554 14.381551 BFGS: 2 10:53:33 -119.183290 14.181017 BFGS: 3 10:53:33 -121.516127 13.998663 BFGS: 4 10:53:34 -123.832263 13.827008 BFGS: 5 10:53:34 -126.158970 13.643820 BFGS: 6 10:53:34 -128.484564 13.434416 BFGS: 7 10:53:34 -130.798408 13.208284 BFGS: 8 10:53:35 -133.097707 12.972123 BFGS: 9 10:53:35 -135.392686 12.718366 BFGS: 10 10:53:35 -137.687072 12.442568 BFGS: 11 10:53:36 -139.980876 12.144086 BFGS: 12 10:53:36 -142.271886 11.823378 BFGS: 13 10:53:36 -144.557326 11.480932 BFGS: 14 10:53:36 -146.835516 11.116095 BFGS: 15 10:53:37 -149.107841 10.725702 BFGS: 16 10:53:37 -151.380793 10.303323 BFGS: 17 10:53:37 -153.663641 9.842338 BFGS: 18 10:53:38 -155.957842 9.344883 BFGS: 19 10:53:38 -158.189742 8.842534 BFGS: 20 10:53:38 -160.281973 8.391027 BFGS: 21 10:53:38 -162.285919 7.948237 BFGS: 22 10:53:39 -164.217298 7.493610 BFGS: 23 10:53:39 -166.078326 7.015937 BFGS: 24 10:53:39 -167.854186 6.513168 BFGS: 25 10:53:39 -169.536294 5.985794 BFGS: 26 10:53:40 -171.114326 5.437364 BFGS: 27 10:53:40 -172.579107 4.872435 BFGS: 28 10:53:41 -173.924427 4.295169 BFGS: 29 10:53:41 -175.147633 3.708604 BFGS: 30 10:53:41 -176.249467 3.148664 BFGS: 31 10:53:42 -177.233302 2.784743 BFGS: 32 10:53:42 -178.103960 2.432134 BFGS: 33 10:53:42 -178.866302 2.097536 BFGS: 34 10:53:43 -179.498598 1.614775 BFGS: 35 10:53:44 -179.985983 1.104747 BFGS: 36 10:53:44 -180.281164 0.583377 BFGS: 37 10:53:44 -180.377820 0.884846 BFGS: 38 10:53:45 -180.411474 0.979284 BFGS: 39 10:53:45 -180.522345 1.183088 BFGS: 40 10:53:46 -180.632236 1.345461 BFGS: 41 10:53:46 -180.736212 1.474961 BFGS: 42 10:53:47 -180.836225 1.549615 BFGS: 43 10:53:47 -180.969520 1.516170 BFGS: 44 10:53:48 -181.145850 1.680011 BFGS: 45 10:53:48 -181.345680 2.125090 BFGS: 46 10:53:49 -181.568333 2.489574 BFGS: 47 10:53:49 -181.807674 2.784750 BFGS: 48 10:53:49 -182.060856 3.020490 BFGS: 49 10:53:50 -182.323715 3.207575 BFGS: 50 10:53:50 -182.589671 3.350289 BFGS: 51 10:53:51 -182.844448 3.445735 BFGS: 52 10:53:51 -183.088079 3.523345 BFGS: 53 10:53:52 -183.322527 3.573063 BFGS: 54 10:53:52 -183.549818 3.598498 BFGS: 55 10:53:52 -183.771523 3.603422 BFGS: 56 10:53:53 -183.989186 3.591124 BFGS: 57 10:53:53 -184.203837 3.563871 BFGS: 58 10:53:54 -184.416202 3.523609 BFGS: 59 10:53:54 -184.626645 3.471896 BFGS: 60 10:53:54 -184.835286 3.410146 BFGS: 61 10:53:55 -185.042030 3.339623 BFGS: 62 10:53:55 -185.246629 3.261513 BFGS: 63 10:53:55 -185.448719 3.176921 BFGS: 64 10:53:56 -185.647861 3.086890 BFGS: 65 10:53:56 -185.843567 2.992392 BFGS: 66 10:53:57 -186.035336 2.894334 BFGS: 67 10:53:57 -186.222670 2.793550 BFGS: 68 10:53:58 -186.405102 2.690801 BFGS: 69 10:53:58 -186.582207 2.586770 BFGS: 70 10:53:59 -186.753616 2.482062 BFGS: 71 10:53:59 -186.918726 2.303329 BFGS: 72 10:54:00 -187.073242 2.133050 BFGS: 73 10:54:00 -187.218621 2.014041 BFGS: 74 10:54:00 -187.356912 1.907286 BFGS: 75 10:54:01 -187.488833 1.805486 BFGS: 76 10:54:01 -187.614411 1.706355 BFGS: 77 10:54:01 -187.733820 1.609009 BFGS: 78 10:54:02 -187.846977 1.513794 BFGS: 79 10:54:02 -187.954124 1.420062 BFGS: 80 10:54:03 -188.055147 1.328757 BFGS: 81 10:54:03 -188.150476 1.238627 BFGS: 82 10:54:03 -188.239395 1.151043 BFGS: 83 10:54:04 -188.322436 1.061602 BFGS: 84 10:54:04 -188.399179 0.977704 BFGS: 85 10:54:04 -188.471503 0.892025 BFGS: 86 10:54:05 -188.537649 0.818189 BFGS: 87 10:54:05 -188.601666 0.735006 BFGS: 88 10:54:05 -188.658749 0.675120 BFGS: 89 10:54:05 -188.715922 0.599957 BFGS: 90 10:54:06 -188.766453 0.544536 BFGS: 91 10:54:06 -188.815216 0.482429 BFGS: 92 10:54:06 -188.859911 0.430435 BFGS: 93 10:54:06 -188.902789 0.424870 BFGS: 94 10:54:07 -188.943495 0.437285 BFGS: 95 10:54:07 -188.983506 0.448924 BFGS: 96 10:54:07 -189.023197 0.459490 BFGS: 97 10:54:08 -189.064011 0.469078 BFGS: 98 10:54:08 -189.107237 0.477565 BFGS: 99 10:54:08 -189.152600 0.586262 BFGS: 100 10:54:08 -189.207055 0.757119 BFGS: 101 10:54:09 -189.276966 0.956974 BFGS: 102 10:54:09 -189.373620 1.127588 BFGS: 103 10:54:09 -189.491339 1.085252 BFGS: 104 10:54:09 -189.595692 0.696904 BFGS: 105 10:54:10 -189.672453 0.519274 BFGS: 106 10:54:10 -189.745909 0.515282 BFGS: 107 10:54:10 -189.815152 0.502949 BFGS: 108 10:54:11 -189.880503 0.490667 BFGS: 109 10:54:11 -189.942404 0.477868 BFGS: 110 10:54:11 -190.001078 0.463929 BFGS: 111 10:54:12 -190.056920 0.450012 BFGS: 112 10:54:12 -190.110061 0.435028 BFGS: 113 10:54:12 -190.160904 0.419801 BFGS: 114 10:54:13 -190.209492 0.403245 BFGS: 115 10:54:13 -190.256110 0.386046 BFGS: 116 10:54:13 -190.300367 0.367192 BFGS: 117 10:54:14 -190.343280 0.347052 BFGS: 118 10:54:14 -190.384109 0.340136 BFGS: 119 10:54:14 -190.424107 0.354137 BFGS: 120 10:54:15 -190.462058 0.355144 BFGS: 121 10:54:15 -190.499532 0.369507 BFGS: 122 10:54:16 -190.534779 0.364661 BFGS: 123 10:54:16 -190.569709 0.378094 BFGS: 124 10:54:17 -190.602213 0.365595 BFGS: 125 10:54:17 -190.634541 0.408570 BFGS: 126 10:54:18 -190.664742 0.474010 BFGS: 127 10:54:19 -190.696449 0.550230 BFGS: 128 10:54:19 -190.725247 0.616061 BFGS: 129 10:54:20 -190.753648 0.638544 BFGS: 130 10:54:20 -190.783777 0.628719 BFGS: 131 10:54:21 -190.811047 0.597825 BFGS: 132 10:54:21 -190.838172 0.551972 BFGS: 133 10:54:22 -190.865087 0.490745 BFGS: 134 10:54:23 -190.892153 0.410122 BFGS: 135 10:54:23 -190.922377 0.292947 BFGS: 136 10:54:24 -190.958118 0.226542 BFGS: 137 10:54:25 -191.015650 0.273585 BFGS: 138 10:54:26 -191.059035 0.294264 BFGS: 139 10:54:26 -191.099772 0.305356 BFGS: 140 10:54:27 -191.139509 0.312786 BFGS: 141 10:54:28 -191.178762 0.318594 BFGS: 142 10:54:28 -191.217752 0.326469 BFGS: 143 10:54:29 -191.256606 0.333598 BFGS: 144 10:54:30 -191.295400 0.340326 BFGS: 145 10:54:30 -191.334185 0.346852 BFGS: 146 10:54:31 -191.372994 0.353276 BFGS: 147 10:54:32 -191.411850 0.359664 BFGS: 148 10:54:33 -191.450770 0.366055 BFGS: 149 10:54:33 -191.489763 0.383675 BFGS: 150 10:54:34 -191.528838 0.404798 BFGS: 151 10:54:34 -191.567999 0.425793 BFGS: 152 10:54:35 -191.607251 0.446756 BFGS: 153 10:54:35 -191.646595 0.467773 BFGS: 154 10:54:36 -191.686031 0.488929 BFGS: 155 10:54:37 -191.725561 0.510303 BFGS: 156 10:54:37 -191.765182 0.531966 BFGS: 157 10:54:38 -191.804891 0.553983 BFGS: 158 10:54:38 -191.844332 0.576475 BFGS: 159 10:54:39 -191.882624 0.601069 BFGS: 160 10:54:39 -191.921478 0.627423 BFGS: 161 10:54:40 -191.960444 0.652603 BFGS: 162 10:54:41 -191.999211 0.677521 BFGS: 163 10:54:41 -192.038392 0.704469 BFGS: 164 10:54:42 -192.077330 0.730347 BFGS: 165 10:54:43 -192.116700 0.758071 BFGS: 166 10:54:43 -192.155948 0.784823 BFGS: 167 10:54:44 -192.195544 0.812529 BFGS: 168 10:54:45 -192.235124 0.839232 BFGS: 169 10:54:46 -192.274993 0.865993 BFGS: 170 10:54:46 -192.314891 0.891311 BFGS: 171 10:54:46 -192.355047 0.915816 BFGS: 172 10:54:47 -192.395235 0.938154 BFGS: 173 10:54:48 -192.435661 0.958840 BFGS: 174 10:54:48 -192.476083 0.976503 BFGS: 175 10:54:49 -192.516740 0.991833 BFGS: 176 10:54:49 -192.557317 1.003294 BFGS: 177 10:54:50 -192.598158 1.012126 BFGS: 178 10:54:50 -192.638785 1.016299 BFGS: 179 10:54:50 -192.679798 1.018271 BFGS: 180 10:54:51 -192.720335 1.014657 BFGS: 181 10:54:51 -192.761591 1.010506 BFGS: 182 10:54:51 -192.801832 0.999126 BFGS: 183 10:54:52 -192.843436 0.990546 BFGS: 184 10:54:52 -192.883274 0.972553 BFGS: 185 10:54:52 -192.924982 0.960021 BFGS: 186 10:54:52 -192.965024 0.943090 BFGS: 187 10:54:53 -193.006020 0.933962 BFGS: 188 10:54:53 -193.045612 0.922466 BFGS: 189 10:54:53 -193.085529 0.912311 BFGS: 190 10:54:54 -193.124926 0.899519 BFGS: 191 10:54:54 -193.164506 0.886086 BFGS: 192 10:54:54 -193.203928 0.870568 BFGS: 193 10:54:55 -193.243497 0.853610 BFGS: 194 10:54:55 -193.283053 0.834756 BFGS: 195 10:54:55 -193.322693 0.814178 BFGS: 196 10:54:56 -193.362275 0.791899 BFGS: 197 10:54:56 -193.401752 0.768032 BFGS: 198 10:54:57 -193.440939 0.742990 BFGS: 199 10:54:57 -193.479700 0.717128 BFGS: 200 10:54:58 -193.517875 0.691430 BFGS: 201 10:54:58 -193.555459 0.666865 BFGS: 202 10:54:58 -193.592659 0.645299 BFGS: 203 10:54:59 -193.630067 0.628494 BFGS: 204 10:54:59 -193.668474 0.618820 BFGS: 205 10:55:00 -193.705621 0.658194 BFGS: 206 10:55:00 -193.743528 0.829484 BFGS: 207 10:55:00 -193.788246 1.009768 BFGS: 208 10:55:01 -193.843982 1.201988 BFGS: 209 10:55:01 -193.913346 1.355656 BFGS: 210 10:55:02 -193.993768 1.447399 BFGS: 211 10:55:02 -194.070826 1.409583 BFGS: 212 10:55:02 -194.140945 1.234020 BFGS: 213 10:55:03 -194.200134 0.919397 BFGS: 214 10:55:03 -194.246327 0.823221 BFGS: 215 10:55:03 -194.289426 0.737344 BFGS: 216 10:55:04 -194.326608 0.702613 BFGS: 217 10:55:04 -194.362941 0.647483 BFGS: 218 10:55:04 -194.404319 0.594290 BFGS: 219 10:55:05 -194.450475 0.556173 BFGS: 220 10:55:05 -194.529547 0.557862 BFGS: 221 10:55:05 -194.577897 0.580122 BFGS: 222 10:55:05 -194.618021 0.612172 BFGS: 223 10:55:06 -194.656495 0.639783 BFGS: 224 10:55:06 -194.692988 0.662508 BFGS: 225 10:55:06 -194.728972 0.675870 BFGS: 226 10:55:07 -194.763601 0.682748 BFGS: 227 10:55:07 -194.797355 0.678051 BFGS: 228 10:55:07 -194.829692 0.663220 BFGS: 229 10:55:07 -194.861406 0.630788 BFGS: 230 10:55:08 -194.894432 0.663940 BFGS: 231 10:55:08 -194.936645 0.714214 BFGS: 232 10:55:08 -194.994067 0.719520 BFGS: 233 10:55:08 -195.048745 0.706773 BFGS: 234 10:55:08 -195.104993 0.691421 BFGS: 235 10:55:09 -195.163591 0.677489 BFGS: 236 10:55:09 -195.224681 0.664476 BFGS: 237 10:55:09 -195.288282 0.666379 BFGS: 238 10:55:10 -195.354374 0.667578 BFGS: 239 10:55:10 -195.422912 0.665560 BFGS: 240 10:55:10 -195.493836 0.660771 BFGS: 241 10:55:10 -195.567081 0.653481 BFGS: 242 10:55:10 -195.642576 0.643861 BFGS: 243 10:55:11 -195.720246 0.632029 BFGS: 244 10:55:11 -195.800013 0.618077 BFGS: 245 10:55:11 -195.881794 0.602088 BFGS: 246 10:55:11 -195.965499 0.584139 BFGS: 247 10:55:12 -196.051029 0.564309 BFGS: 248 10:55:12 -196.138274 0.548940 BFGS: 249 10:55:12 -196.227112 0.553380 BFGS: 250 10:55:12 -196.317404 0.557366 BFGS: 251 10:55:12 -196.408993 0.558867 BFGS: 252 10:55:13 -196.501707 0.557864 BFGS: 253 10:55:13 -196.595349 0.554352 BFGS: 254 10:55:13 -196.689706 0.548346 BFGS: 255 10:55:13 -196.784545 0.539876 BFGS: 256 10:55:13 -196.879614 0.528993 BFGS: 257 10:55:14 -196.974648 0.515766 BFGS: 258 10:55:14 -197.069370 0.500284 BFGS: 259 10:55:14 -197.163501 0.482649 BFGS: 260 10:55:14 -197.256763 0.463970 BFGS: 261 10:55:14 -197.348891 0.445933 BFGS: 262 10:55:15 -197.436883 0.425460 BFGS: 263 10:55:15 -197.517520 0.403247 BFGS: 264 10:55:15 -197.591183 0.379130 BFGS: 265 10:55:15 -197.658158 0.352934 BFGS: 266 10:55:15 -197.718644 0.324560 BFGS: 267 10:55:16 -197.772785 0.293882 BFGS: 268 10:55:16 -197.820561 0.261018 BFGS: 269 10:55:16 -197.862120 0.225166 BFGS: 270 10:55:16 -197.895207 0.190027 BFGS: 271 10:55:16 -197.844078 2.290140 BFGS: 272 10:55:17 -197.912181 0.563874 BFGS: 273 10:55:17 -197.909523 0.475755 BFGS: 274 10:55:17 -197.926406 0.104875 BFGS: 275 10:55:17 -197.930406 0.156376 BFGS: 276 10:55:18 -197.940282 0.192327 BFGS: 277 10:55:18 -197.946009 0.148166 BFGS: 278 10:55:18 -197.911117 1.669015 BFGS: 279 10:55:18 -197.949611 0.117692 BFGS: 280 10:55:18 -197.950637 0.144240 BFGS: 281 10:55:19 -197.953730 0.263168 BFGS: 282 10:55:19 -197.956803 0.307661 BFGS: 283 10:55:19 -197.964137 0.340887 BFGS: 284 10:55:19 -197.972438 0.292856 BFGS: 285 10:55:19 -197.981423 0.225070 BFGS: 286 10:55:20 -197.987619 0.171607 BFGS: 287 10:55:20 -197.991074 0.153755 BFGS: 288 10:55:20 -197.994478 0.148514 BFGS: 289 10:55:20 -197.999049 0.167669 BFGS: 290 10:55:20 -198.005470 0.200255 BFGS: 291 10:55:21 -198.016997 0.259122 BFGS: 292 10:55:21 -198.038772 0.339454 BFGS: 293 10:55:21 -198.066097 0.345232 BFGS: 294 10:55:21 -198.093148 0.292878 BFGS: 295 10:55:22 -198.116890 0.204102 BFGS: 296 10:55:22 -198.131466 0.091500 BFGS: 297 10:55:22 -198.135144 0.029552 BFGS: 298 10:55:22 -198.135468 0.028259 BFGS: 299 10:55:22 -198.135595 0.027000 BFGS: 300 10:55:23 -198.135655 0.025936 BFGS: 301 10:55:23 -198.135710 0.024232 BFGS: 302 10:55:23 -198.135781 0.021220 BFGS: 303 10:55:23 -198.135843 0.019160 BFGS: 304 10:55:23 -198.136035 0.028266 BFGS: 305 10:55:23 -198.136399 0.045270 BFGS: 306 10:55:24 -198.137080 0.060993 BFGS: 307 10:55:24 -198.137873 0.057544 BFGS: 308 10:55:24 -198.138387 0.031556 BFGS: 309 10:55:24 -198.138508 0.007909 BFGS: 310 10:55:24 -198.138519 0.001947 BFGS: 311 10:55:24 -198.138522 0.000761 BFGS: 312 10:55:25 -198.138523 0.000464 BFGS: 313 10:55:25 -198.138523 0.000173 BFGS: 314 10:55:25 -198.138523 0.000072 BFGS: 315 10:55:25 -198.138523 0.000025 BFGS: 316 10:55:25 -198.138523 0.000006 BFGS: 317 10:55:26 -198.138523 0.000001 BFGS: 318 10:55:26 -198.138523 0.000000 BFGS: 319 10:55:26 -198.138523 0.000000 BFGS: 320 10:55:26 -198.138523 0.000000 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