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 14:44:58 -114.124186 14.593368 BFGS: 1 14:44:59 -116.758554 14.381551 BFGS: 2 14:44:59 -119.183290 14.181017 BFGS: 3 14:44:59 -121.516127 13.998663 BFGS: 4 14:44:59 -123.832263 13.827008 BFGS: 5 14:44:59 -126.158970 13.643820 BFGS: 6 14:44:59 -128.484564 13.434416 BFGS: 7 14:45:00 -130.798408 13.208284 BFGS: 8 14:45:00 -133.097707 12.972123 BFGS: 9 14:45:00 -135.392686 12.718366 BFGS: 10 14:45:00 -137.687072 12.442568 BFGS: 11 14:45:00 -139.980876 12.144086 BFGS: 12 14:45:00 -142.271886 11.823378 BFGS: 13 14:45:01 -144.557326 11.480932 BFGS: 14 14:45:01 -146.835516 11.116095 BFGS: 15 14:45:01 -149.107841 10.725702 BFGS: 16 14:45:01 -151.380793 10.303323 BFGS: 17 14:45:01 -153.663641 9.842338 BFGS: 18 14:45:01 -155.957842 9.344883 BFGS: 19 14:45:01 -158.189742 8.842534 BFGS: 20 14:45:01 -160.281973 8.391027 BFGS: 21 14:45:02 -162.285919 7.948237 BFGS: 22 14:45:02 -164.217298 7.493610 BFGS: 23 14:45:02 -166.078326 7.015937 BFGS: 24 14:45:02 -167.854186 6.513168 BFGS: 25 14:45:02 -169.536294 5.985794 BFGS: 26 14:45:02 -171.114326 5.437364 BFGS: 27 14:45:02 -172.579107 4.872435 BFGS: 28 14:45:02 -173.924427 4.295169 BFGS: 29 14:45:02 -175.147633 3.708604 BFGS: 30 14:45:02 -176.249467 3.148664 BFGS: 31 14:45:02 -177.233302 2.784743 BFGS: 32 14:45:02 -178.103960 2.432134 BFGS: 33 14:45:02 -178.866302 2.097536 BFGS: 34 14:45:02 -179.498598 1.614775 BFGS: 35 14:45:02 -179.985983 1.104747 BFGS: 36 14:45:02 -180.281164 0.583377 BFGS: 37 14:45:02 -180.377820 0.884846 BFGS: 38 14:45:03 -180.411474 0.979284 BFGS: 39 14:45:03 -180.522345 1.183088 BFGS: 40 14:45:03 -180.632236 1.345461 BFGS: 41 14:45:03 -180.736212 1.474961 BFGS: 42 14:45:03 -180.836225 1.549615 BFGS: 43 14:45:03 -180.969520 1.516170 BFGS: 44 14:45:03 -181.145850 1.680011 BFGS: 45 14:45:03 -181.345680 2.125090 BFGS: 46 14:45:03 -181.568333 2.489574 BFGS: 47 14:45:03 -181.807674 2.784750 BFGS: 48 14:45:03 -182.060856 3.020490 BFGS: 49 14:45:03 -182.323715 3.207575 BFGS: 50 14:45:04 -182.589671 3.350289 BFGS: 51 14:45:04 -182.844448 3.445735 BFGS: 52 14:45:04 -183.088079 3.523345 BFGS: 53 14:45:04 -183.322527 3.573063 BFGS: 54 14:45:04 -183.549818 3.598498 BFGS: 55 14:45:04 -183.771523 3.603422 BFGS: 56 14:45:04 -183.989186 3.591124 BFGS: 57 14:45:04 -184.203837 3.563871 BFGS: 58 14:45:04 -184.416202 3.523609 BFGS: 59 14:45:04 -184.626645 3.471896 BFGS: 60 14:45:05 -184.835286 3.410146 BFGS: 61 14:45:05 -185.042030 3.339623 BFGS: 62 14:45:05 -185.246629 3.261513 BFGS: 63 14:45:05 -185.448719 3.176921 BFGS: 64 14:45:05 -185.647861 3.086890 BFGS: 65 14:45:05 -185.843567 2.992392 BFGS: 66 14:45:05 -186.035336 2.894334 BFGS: 67 14:45:05 -186.222670 2.793550 BFGS: 68 14:45:05 -186.405102 2.690801 BFGS: 69 14:45:06 -186.582207 2.586770 BFGS: 70 14:45:06 -186.753616 2.482062 BFGS: 71 14:45:06 -186.918726 2.303329 BFGS: 72 14:45:06 -187.073242 2.133050 BFGS: 73 14:45:06 -187.218621 2.014041 BFGS: 74 14:45:06 -187.356912 1.907286 BFGS: 75 14:45:07 -187.488833 1.805486 BFGS: 76 14:45:07 -187.614411 1.706355 BFGS: 77 14:45:07 -187.733820 1.609009 BFGS: 78 14:45:07 -187.846977 1.513794 BFGS: 79 14:45:07 -187.954124 1.420062 BFGS: 80 14:45:07 -188.055147 1.328757 BFGS: 81 14:45:07 -188.150476 1.238627 BFGS: 82 14:45:07 -188.239395 1.151043 BFGS: 83 14:45:07 -188.322436 1.061602 BFGS: 84 14:45:08 -188.399179 0.977704 BFGS: 85 14:45:08 -188.471503 0.892025 BFGS: 86 14:45:08 -188.537649 0.818189 BFGS: 87 14:45:08 -188.601666 0.735006 BFGS: 88 14:45:08 -188.658749 0.675120 BFGS: 89 14:45:08 -188.715922 0.599957 BFGS: 90 14:45:08 -188.766453 0.544536 BFGS: 91 14:45:08 -188.815216 0.482429 BFGS: 92 14:45:08 -188.859911 0.430435 BFGS: 93 14:45:08 -188.902789 0.424870 BFGS: 94 14:45:09 -188.943495 0.437285 BFGS: 95 14:45:09 -188.983506 0.448924 BFGS: 96 14:45:09 -189.023197 0.459490 BFGS: 97 14:45:09 -189.064011 0.469078 BFGS: 98 14:45:09 -189.107237 0.477565 BFGS: 99 14:45:09 -189.152600 0.586262 BFGS: 100 14:45:09 -189.207055 0.757119 BFGS: 101 14:45:09 -189.276966 0.956974 BFGS: 102 14:45:09 -189.373620 1.127588 BFGS: 103 14:45:09 -189.491339 1.085252 BFGS: 104 14:45:09 -189.595692 0.696904 BFGS: 105 14:45:09 -189.672453 0.519274 BFGS: 106 14:45:09 -189.745909 0.515282 BFGS: 107 14:45:09 -189.815152 0.502949 BFGS: 108 14:45:09 -189.880503 0.490667 BFGS: 109 14:45:09 -189.942404 0.477868 BFGS: 110 14:45:09 -190.001078 0.463929 BFGS: 111 14:45:09 -190.056920 0.450012 BFGS: 112 14:45:10 -190.110061 0.435028 BFGS: 113 14:45:10 -190.160904 0.419801 BFGS: 114 14:45:10 -190.209492 0.403245 BFGS: 115 14:45:10 -190.256110 0.386046 BFGS: 116 14:45:10 -190.300367 0.367192 BFGS: 117 14:45:10 -190.343280 0.347052 BFGS: 118 14:45:10 -190.384109 0.340136 BFGS: 119 14:45:10 -190.424107 0.354137 BFGS: 120 14:45:10 -190.462058 0.355144 BFGS: 121 14:45:10 -190.499532 0.369507 BFGS: 122 14:45:10 -190.534779 0.364661 BFGS: 123 14:45:10 -190.569709 0.378094 BFGS: 124 14:45:10 -190.602213 0.365595 BFGS: 125 14:45:10 -190.634541 0.408570 BFGS: 126 14:45:11 -190.664742 0.474010 BFGS: 127 14:45:11 -190.696449 0.550230 BFGS: 128 14:45:11 -190.725247 0.616061 BFGS: 129 14:45:11 -190.753648 0.638544 BFGS: 130 14:45:11 -190.783777 0.628719 BFGS: 131 14:45:11 -190.811047 0.597825 BFGS: 132 14:45:11 -190.838172 0.551972 BFGS: 133 14:45:11 -190.865087 0.490745 BFGS: 134 14:45:11 -190.892153 0.410122 BFGS: 135 14:45:11 -190.922377 0.292947 BFGS: 136 14:45:11 -190.958118 0.226542 BFGS: 137 14:45:11 -191.015650 0.273585 BFGS: 138 14:45:11 -191.059035 0.294264 BFGS: 139 14:45:11 -191.099772 0.305356 BFGS: 140 14:45:11 -191.139509 0.312786 BFGS: 141 14:45:11 -191.178762 0.318594 BFGS: 142 14:45:11 -191.217752 0.326469 BFGS: 143 14:45:11 -191.256606 0.333598 BFGS: 144 14:45:11 -191.295400 0.340326 BFGS: 145 14:45:11 -191.334185 0.346852 BFGS: 146 14:45:11 -191.372994 0.353276 BFGS: 147 14:45:11 -191.411850 0.359664 BFGS: 148 14:45:11 -191.450770 0.366055 BFGS: 149 14:45:11 -191.489763 0.383675 BFGS: 150 14:45:11 -191.528838 0.404798 BFGS: 151 14:45:11 -191.567999 0.425793 BFGS: 152 14:45:11 -191.607251 0.446756 BFGS: 153 14:45:11 -191.646595 0.467773 BFGS: 154 14:45:12 -191.686031 0.488929 BFGS: 155 14:45:12 -191.725561 0.510303 BFGS: 156 14:45:12 -191.765182 0.531966 BFGS: 157 14:45:12 -191.804891 0.553983 BFGS: 158 14:45:12 -191.844332 0.576475 BFGS: 159 14:45:12 -191.882624 0.601069 BFGS: 160 14:45:12 -191.921478 0.627423 BFGS: 161 14:45:12 -191.960444 0.652603 BFGS: 162 14:45:12 -191.999211 0.677521 BFGS: 163 14:45:12 -192.038392 0.704469 BFGS: 164 14:45:12 -192.077330 0.730347 BFGS: 165 14:45:12 -192.116700 0.758071 BFGS: 166 14:45:12 -192.155948 0.784823 BFGS: 167 14:45:12 -192.195544 0.812529 BFGS: 168 14:45:12 -192.235124 0.839232 BFGS: 169 14:45:12 -192.274993 0.865993 BFGS: 170 14:45:12 -192.314891 0.891311 BFGS: 171 14:45:12 -192.355047 0.915816 BFGS: 172 14:45:12 -192.395235 0.938154 BFGS: 173 14:45:12 -192.435661 0.958840 BFGS: 174 14:45:12 -192.476083 0.976503 BFGS: 175 14:45:12 -192.516740 0.991833 BFGS: 176 14:45:12 -192.557317 1.003294 BFGS: 177 14:45:12 -192.598158 1.012126 BFGS: 178 14:45:12 -192.638785 1.016299 BFGS: 179 14:45:12 -192.679798 1.018271 BFGS: 180 14:45:12 -192.720335 1.014657 BFGS: 181 14:45:12 -192.761591 1.010506 BFGS: 182 14:45:13 -192.801832 0.999126 BFGS: 183 14:45:13 -192.843436 0.990546 BFGS: 184 14:45:13 -192.883274 0.972553 BFGS: 185 14:45:13 -192.924982 0.960021 BFGS: 186 14:45:13 -192.965024 0.943090 BFGS: 187 14:45:13 -193.006020 0.933962 BFGS: 188 14:45:13 -193.045612 0.922466 BFGS: 189 14:45:13 -193.085529 0.912311 BFGS: 190 14:45:13 -193.124926 0.899519 BFGS: 191 14:45:13 -193.164506 0.886086 BFGS: 192 14:45:13 -193.203928 0.870568 BFGS: 193 14:45:13 -193.243497 0.853610 BFGS: 194 14:45:13 -193.283053 0.834756 BFGS: 195 14:45:13 -193.322693 0.814178 BFGS: 196 14:45:13 -193.362275 0.791899 BFGS: 197 14:45:13 -193.401752 0.768032 BFGS: 198 14:45:13 -193.440939 0.742990 BFGS: 199 14:45:13 -193.479700 0.717128 BFGS: 200 14:45:13 -193.517875 0.691430 BFGS: 201 14:45:14 -193.555459 0.666865 BFGS: 202 14:45:14 -193.592659 0.645299 BFGS: 203 14:45:14 -193.630067 0.628494 BFGS: 204 14:45:14 -193.668474 0.618820 BFGS: 205 14:45:14 -193.705621 0.658194 BFGS: 206 14:45:14 -193.743528 0.829484 BFGS: 207 14:45:14 -193.788246 1.009768 BFGS: 208 14:45:14 -193.843983 1.201988 BFGS: 209 14:45:14 -193.913346 1.355656 BFGS: 210 14:45:14 -193.993768 1.447399 BFGS: 211 14:45:14 -194.070826 1.409581 BFGS: 212 14:45:14 -194.140946 1.234017 BFGS: 213 14:45:14 -194.200135 0.919392 BFGS: 214 14:45:14 -194.246328 0.823219 BFGS: 215 14:45:14 -194.289427 0.737343 BFGS: 216 14:45:14 -194.326609 0.702612 BFGS: 217 14:45:15 -194.362942 0.647483 BFGS: 218 14:45:15 -194.404320 0.594290 BFGS: 219 14:45:15 -194.450477 0.556174 BFGS: 220 14:45:15 -194.529549 0.557862 BFGS: 221 14:45:15 -194.577899 0.580121 BFGS: 222 14:45:15 -194.618023 0.612170 BFGS: 223 14:45:15 -194.656497 0.639781 BFGS: 224 14:45:15 -194.692991 0.662506 BFGS: 225 14:45:16 -194.728975 0.675868 BFGS: 226 14:45:16 -194.763604 0.682747 BFGS: 227 14:45:16 -194.797359 0.678049 BFGS: 228 14:45:16 -194.829696 0.663220 BFGS: 229 14:45:16 -194.861410 0.630789 BFGS: 230 14:45:17 -194.894437 0.663939 BFGS: 231 14:45:17 -194.936650 0.714217 BFGS: 232 14:45:17 -194.994070 0.719521 BFGS: 233 14:45:17 -195.048749 0.706773 BFGS: 234 14:45:17 -195.104998 0.691420 BFGS: 235 14:45:17 -195.163596 0.677487 BFGS: 236 14:45:17 -195.224686 0.664474 BFGS: 237 14:45:17 -195.288288 0.666373 BFGS: 238 14:45:17 -195.354379 0.667573 BFGS: 239 14:45:17 -195.422916 0.665555 BFGS: 240 14:45:17 -195.493840 0.660767 BFGS: 241 14:45:17 -195.567085 0.653478 BFGS: 242 14:45:17 -195.642579 0.643858 BFGS: 243 14:45:17 -195.720249 0.632026 BFGS: 244 14:45:17 -195.800016 0.618075 BFGS: 245 14:45:17 -195.881796 0.602086 BFGS: 246 14:45:17 -195.965500 0.584137 BFGS: 247 14:45:17 -196.051029 0.564308 BFGS: 248 14:45:18 -196.138274 0.548946 BFGS: 249 14:45:18 -196.227110 0.553380 BFGS: 250 14:45:18 -196.317401 0.557367 BFGS: 251 14:45:18 -196.408990 0.558868 BFGS: 252 14:45:18 -196.501702 0.557866 BFGS: 253 14:45:18 -196.595344 0.554355 BFGS: 254 14:45:18 -196.689701 0.548349 BFGS: 255 14:45:18 -196.784539 0.539880 BFGS: 256 14:45:18 -196.879608 0.528998 BFGS: 257 14:45:18 -196.974641 0.515771 BFGS: 258 14:45:18 -197.069363 0.500290 BFGS: 259 14:45:18 -197.163494 0.482655 BFGS: 260 14:45:18 -197.256756 0.463964 BFGS: 261 14:45:18 -197.348884 0.445927 BFGS: 262 14:45:18 -197.436875 0.425453 BFGS: 263 14:45:18 -197.517512 0.403240 BFGS: 264 14:45:18 -197.591174 0.379122 BFGS: 265 14:45:19 -197.658149 0.352926 BFGS: 266 14:45:19 -197.718634 0.324551 BFGS: 267 14:45:19 -197.772775 0.293873 BFGS: 268 14:45:19 -197.820550 0.261008 BFGS: 269 14:45:19 -197.862109 0.225154 BFGS: 270 14:45:19 -197.895190 0.190020 BFGS: 271 14:45:19 -197.843999 2.291146 BFGS: 272 14:45:19 -197.912181 0.563472 BFGS: 273 14:45:19 -197.909605 0.473672 BFGS: 274 14:45:20 -197.926398 0.104846 BFGS: 275 14:45:20 -197.930402 0.156507 BFGS: 276 14:45:20 -197.940258 0.192524 BFGS: 277 14:45:20 -197.945989 0.148198 BFGS: 278 14:45:21 -197.911213 1.666663 BFGS: 279 14:45:21 -197.949593 0.117743 BFGS: 280 14:45:21 -197.950620 0.144217 BFGS: 281 14:45:21 -197.953703 0.263664 BFGS: 282 14:45:21 -197.956776 0.308559 BFGS: 283 14:45:21 -197.964095 0.342035 BFGS: 284 14:45:21 -197.972396 0.293950 BFGS: 285 14:45:21 -197.981385 0.225384 BFGS: 286 14:45:21 -197.987596 0.171796 BFGS: 287 14:45:21 -197.991058 0.153801 BFGS: 288 14:45:22 -197.994459 0.148519 BFGS: 289 14:45:22 -197.999026 0.167631 BFGS: 290 14:45:22 -198.005439 0.200344 BFGS: 291 14:45:22 -198.016946 0.258714 BFGS: 292 14:45:22 -198.038678 0.339152 BFGS: 293 14:45:23 -198.066011 0.345237 BFGS: 294 14:45:23 -198.093069 0.293080 BFGS: 295 14:45:23 -198.116836 0.204459 BFGS: 296 14:45:23 -198.131447 0.091887 BFGS: 297 14:45:23 -198.135149 0.029510 BFGS: 298 14:45:23 -198.135474 0.028222 BFGS: 299 14:45:23 -198.135602 0.026973 BFGS: 300 14:45:23 -198.135661 0.025915 BFGS: 301 14:45:23 -198.135716 0.024216 BFGS: 302 14:45:23 -198.135787 0.021205 BFGS: 303 14:45:23 -198.135849 0.019152 BFGS: 304 14:45:23 -198.136040 0.028140 BFGS: 305 14:45:23 -198.136402 0.045102 BFGS: 306 14:45:23 -198.137080 0.060848 BFGS: 307 14:45:23 -198.137870 0.057539 BFGS: 308 14:45:23 -198.138386 0.031676 BFGS: 309 14:45:23 -198.138508 0.007969 BFGS: 310 14:45:24 -198.138519 0.001958 BFGS: 311 14:45:24 -198.138522 0.000764 BFGS: 312 14:45:24 -198.138523 0.000466 BFGS: 313 14:45:24 -198.138523 0.000173 BFGS: 314 14:45:24 -198.138523 0.000072 BFGS: 315 14:45:24 -198.138523 0.000025 BFGS: 316 14:45:24 -198.138523 0.000006 BFGS: 317 14:45:24 -198.138523 0.000001 BFGS: 318 14:45:24 -198.138523 0.000000 BFGS: 319 14:45:24 -198.138523 0.000000 BFGS: 320 14:45:24 -198.138523 0.000000 Minimization converged after 320 steps. Maximum force component: 2.7692289070585977e-09 eV/Angstrom Maximum stress component: 7.844547897144122e-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 2.43302494e-33 4.10524256e-01] [3.93082975e-33 7.55479888e-35 9.10524256e-01] [1.53081055e-33 3.28560554e-33 5.89475744e-01] [0.00000000e+00 8.47101606e-33 8.94757444e-02] [3.33333333e-01 6.66666667e-01 4.10524256e-01] [6.66666667e-01 3.33333333e-01 9.10524256e-01] [6.66666667e-01 3.33333333e-01 5.89475744e-01] [3.33333333e-01 6.66666667e-01 8.94757444e-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 5.89475744e-01] [8.89456010e-01 4.44728005e-01 5.89475744e-01] [5.55271995e-01 4.44728005e-01 5.89475744e-01] [4.44728005e-01 8.89456010e-01 8.94757445e-02] [1.10543990e-01 5.55271995e-01 8.94757445e-02] [4.44728005e-01 5.55271995e-01 8.94757445e-02] [1.10543990e-01 5.55271995e-01 4.10524256e-01] [4.44728005e-01 8.89456010e-01 4.10524256e-01] [4.44728005e-01 5.55271995e-01 4.10524256e-01] [8.89456010e-01 4.44728005e-01 9.10524256e-01] [5.55271995e-01 1.10543990e-01 9.10524256e-01] [5.55271995e-01 4.44728005e-01 9.10524256e-01] [8.88605328e-01 7.77210656e-01 8.94757444e-02] [2.22789344e-01 1.11394672e-01 8.94757444e-02] [8.88605328e-01 1.11394672e-01 8.94757444e-02] [1.11394672e-01 2.22789344e-01 5.89475744e-01] [7.77210656e-01 8.88605328e-01 5.89475744e-01] [1.11394672e-01 8.88605328e-01 5.89475744e-01] [7.77210656e-01 8.88605328e-01 9.10524256e-01] [1.11394672e-01 2.22789344e-01 9.10524256e-01] [1.11394672e-01 8.88605328e-01 9.10524256e-01] [2.22789344e-01 1.11394672e-01 4.10524256e-01] [8.88605328e-01 7.77210656e-01 4.10524256e-01] [8.88605328e-01 1.11394672e-01 4.10524256e-01] [3.33325026e-01 9.99991693e-01 8.94757445e-02] [8.30731561e-06 3.33333333e-01 8.94757445e-02] [6.66666667e-01 6.66674974e-01 8.94757445e-02] [6.66674974e-01 8.30731561e-06 5.89475744e-01] [9.99991693e-01 6.66666667e-01 5.89475744e-01] [3.33333333e-01 3.33325026e-01 5.89475744e-01] [9.99991693e-01 3.33325026e-01 9.10524256e-01] [3.33333333e-01 8.30731561e-06 9.10524256e-01] [6.66674974e-01 6.66666667e-01 9.10524256e-01] [8.30731561e-06 6.66674974e-01 4.10524256e-01] [6.66666667e-01 9.99991693e-01 4.10524256e-01] [3.33325026e-01 3.33333333e-01 4.10524256e-01] [6.66674974e-01 8.30731561e-06 9.10524256e-01] [9.99991693e-01 6.66666667e-01 9.10524256e-01] [3.33333333e-01 3.33325026e-01 9.10524256e-01] [3.33325026e-01 9.99991693e-01 4.10524256e-01] [8.30731561e-06 3.33333333e-01 4.10524256e-01] [6.66666667e-01 6.66674974e-01 4.10524256e-01] [8.30731561e-06 6.66674974e-01 8.94757445e-02] [6.66666667e-01 9.99991693e-01 8.94757445e-02] [3.33325026e-01 3.33333333e-01 8.94757445e-02] [9.99991693e-01 3.33325026e-01 5.89475744e-01] [3.33333333e-01 8.30731561e-06 5.89475744e-01] [6.66674974e-01 6.66666667e-01 5.89475744e-01]] cellpar = Cell([[11.477880362302987, 5.116277320060929e-19, 1.2856338275361618e-36], [-5.738940181151493, 9.940135975352922, -2.9470411994096898e-36], [6.022862805353333e-37, -4.8839795407185266e-36, 14.62581973674994]]) forces = [[-3.31996540e-29 -2.61379489e-29 -1.00230796e-10] [ 6.03630073e-29 -2.09103591e-29 -1.00230796e-10] [ 9.05445109e-29 -7.31862569e-29 1.00230796e-10] [-9.05445109e-30 6.79586671e-29 1.00230796e-10] [-6.03630073e-30 8.54427412e-47 -2.56677054e-10] [ 6.03630073e-30 -1.04551796e-29 -2.56677054e-10] [ 6.03630073e-30 -8.54427412e-47 2.56677054e-10] [-6.03630073e-30 1.04551796e-29 2.56677054e-10] [-8.49929709e-26 1.68617262e-09 -3.90871906e-46] [-1.46026832e-09 -8.43086310e-10 3.18717502e-47] [ 1.46026832e-09 -8.43086310e-10 3.59000156e-46] [ 2.91788124e-25 -1.68617262e-09 3.90871906e-46] [ 1.46026832e-09 8.43086310e-10 -3.18717502e-47] [-1.46026832e-09 8.43086310e-10 -3.59000156e-46] [ 5.48381768e-26 -1.72748962e-09 4.00449606e-46] [ 1.49604990e-09 8.63744811e-10 -3.26527172e-47] [-1.49604990e-09 8.63744811e-10 -3.67796889e-46] [-5.48381768e-26 1.72748962e-09 -4.00449606e-46] [-1.49604990e-09 -8.63744811e-10 3.26527172e-47] [ 1.49604990e-09 -8.63744811e-10 3.67796889e-46] [ 2.89333970e-25 -2.76922891e-09 -8.68640081e-11] [ 2.39822258e-09 1.38461445e-09 -8.68640081e-11] [-2.39822258e-09 1.38461445e-09 -8.68640081e-11] [ 7.36228330e-27 2.76922891e-09 -8.68640081e-11] [-2.39822258e-09 -1.38461445e-09 -8.68640081e-11] [ 2.39822258e-09 -1.38461445e-09 -8.68640081e-11] [-2.39822258e-09 -1.38461445e-09 8.68640081e-11] [ 7.36228330e-27 2.76922891e-09 8.68640081e-11] [ 2.39822258e-09 -1.38461445e-09 8.68640081e-11] [ 2.39822258e-09 1.38461445e-09 8.68640081e-11] [ 2.89333970e-25 -2.76922891e-09 8.68640081e-11] [-2.39822258e-09 1.38461445e-09 8.68640081e-11] [-7.73083964e-26 -2.63113008e-09 1.18599806e-10] [ 2.27862549e-09 1.31556504e-09 1.18599806e-10] [-2.27862549e-09 1.31556504e-09 1.18599806e-10] [ 7.73083964e-26 2.63113008e-09 1.18599806e-10] [-2.27862549e-09 -1.31556504e-09 1.18599806e-10] [ 2.27862549e-09 -1.31556504e-09 1.18599806e-10] [-2.27862549e-09 -1.31556504e-09 -1.18599806e-10] [-5.16084110e-25 2.63113008e-09 -1.18599806e-10] [ 2.27862549e-09 -1.31556504e-09 -1.18599806e-10] [ 2.27862549e-09 1.31556504e-09 -1.18599806e-10] [-2.84103550e-25 -2.63113008e-09 -1.18599806e-10] [-2.27862549e-09 1.31556504e-09 -1.18599806e-10] [ 1.33420713e-09 -6.71734728e-10 -7.53525409e-11] [-8.53642242e-11 1.49132463e-09 -7.53525409e-11] [-1.24884290e-09 -8.19589902e-10 -7.53525409e-11] [-1.33420713e-09 6.71734728e-10 -7.53525409e-11] [ 8.53642242e-11 -1.49132463e-09 -7.53525409e-11] [ 1.24884290e-09 8.19589902e-10 -7.53525409e-11] [-1.24884290e-09 8.19589902e-10 7.53525409e-11] [ 1.33420713e-09 6.71734728e-10 7.53525409e-11] [-8.53642242e-11 -1.49132463e-09 7.53525409e-11] [ 1.24884290e-09 -8.19589902e-10 7.53525409e-11] [-1.33420713e-09 -6.71734728e-10 7.53525409e-11] [ 8.53642242e-11 1.49132463e-09 7.53525409e-11] [-1.33420713e-09 6.71734728e-10 7.53525409e-11] [ 8.53642242e-11 -1.49132463e-09 7.53525409e-11] [ 1.24884290e-09 8.19589902e-10 7.53525409e-11] [ 1.33420713e-09 -6.71734728e-10 7.53525409e-11] [-8.53642242e-11 1.49132463e-09 7.53525409e-11] [-1.24884290e-09 -8.19589902e-10 7.53525409e-11] [ 1.24884290e-09 -8.19589902e-10 -7.53525409e-11] [-1.33420713e-09 -6.71734728e-10 -7.53525409e-11] [ 8.53642242e-11 1.49132463e-09 -7.53525409e-11] [-1.24884290e-09 8.19589902e-10 -7.53525409e-11] [ 1.33420713e-09 6.71734728e-10 -7.53525409e-11] [-8.53642242e-11 -1.49132463e-09 -7.53525409e-11]] stress = [-7.84454790e-12 -7.84454790e-12 4.60314609e-22 -8.42244381e-43 -3.64701058e-43 -1.40280400e-27] energy per atom = -2.913801810792231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0